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{"sheet":"Data Dictionary","index":0,"n_rows":19,"n_cols":3,"rows_kept":19,"cut":false,"hidden":false,"merged":[[0,0,0,2],[1,0,1,2]]}
["Table S2 Data Dictionary"]
["OPERA predictions for log(Kow), VP, WS, and HLC along with confidence levels and their global and local applicability domain."]
["variable","data_type","definition"]
["dtxsid","string","DSSTox Substance ID (identification number for chemical)"]
["logkow_opera","float","OPERA QSAR prediction of the logarithmic value of the octanol:water partition coefficient; values are unitless"]
["ad_logkow","boolean","binary value; indicating whether logkow_opera is (1) or is not (0) in OPERA's applicability domain"]
["sim_index_logkow","float","local applicability domain value from 0 to 1 indicating the average similarity between the chemical and its 5 nearest neighbors in the OPERA training set"]
["conf_index_logkow","float","0 to 1 value of confidence in logkow_opera prediction based on 5 nearest neighbors in the OPERA training set"]
["logvp_opera","float","OPERA QSAR prediction of the logarithmic value of the vapor pressure; values are reported as the logarithm of vapor presure in millimeters of mercury units"]
["ad_vp","boolean","binary value; indicating whether logvp_opera is (1) or is not (0) in OPERA's applicability domain"]
["sim_index_vp","float","local applicability domain value from 0 to 1 indicating the average similarity between the chemical and its 5 nearest neighbors in the OPERA training set"]
["conf_index_vp","float","0 to 1 value of confidence in logvp_opera prediction based on 5 nearest neighbors in the OPERA training set"]
["logws_opera","float","OPERA QSAR prediction of the logarithmic value of the water solubility; values are reported as the logarithm of vapor presure in mole/liter units"]
["ad_ws","boolean","binary value; indicating whether logws_opera is (1) or is not (0) in OPERA's applicability domain"]
["sim_index_ws","float","local applicability domain value from 0 to 1 indicating the average similarity between the chemical and its 5 nearest neighbors in the OPERA training set"]
["conf_index_ws","float","0 to 1 value of confidence in logws_opera prediction based on 5 nearest neighbors in the OPERA training set"]
["ad_hlc","boolean","binary value; indicating whether loghlc_opera is (1) or is not (0) in OPERA's applicability domain"]
["sim_index_hlc","float","local applicability domain value from 0 to 1 indicating the average similarity between the chemical and its 5 nearest neighbors in the OPERA training set"]
["conf_index_hlc","float","0 to 1 value of confidence in loghlc_opera prediction based on 5 nearest neighbors in the OPERA training set"]

{"sheet":"Table S1","index":1,"n_rows":201,"n_cols":13,"rows_kept":201,"cut":false,"hidden":false,"merged":[]}
["dtxsid","casrn","preferred_name","molecular_formula","molecular_weight","smiles_qsar","inchi_code_qsar","inchi_key_qsar","logkow_estimate","vp_estimate","ws_estimate","hlc_estimate","pka_estimate_derived"]
["DTXSID0021626","536-60-7","4-Isopropylbenzyl alcohol","C10H14O",150.217559814453,"CC(C)c1ccc(CO)cc1","InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3","OIGWAXDAPKFNCQ-UHFFFAOYSA-N",1.95603217647572,8.57118228139352,0.130761011057977,6.52731363696019e-06,5.57365238439362]
["DTXSID0021759","78-83-1","2-Methyl-1-propanol","C4H10O",74.1216049194336,"CC(C)CO","InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3","ZXEKIIBDNHEJCQ-UHFFFAOYSA-N"]
["DTXSID0021834","100-02-7","4-Nitrophenol","C6H5NO3",139.108795166016,"[O-][N+](=O)c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","BTJIUGUIPKRLHP-UHFFFAOYSA-N",1.16231071799588,0.301906991670635,0.368741242699882,8.08043471782371e-08,6.77188866138817]
["DTXSID0022191","2455-24-5","Tetrahydrofurfuryl methacrylate","C9H14O3",170.205657958984,"CC(=C)C(=O)OCC1CCCO1","InChI=1S/C9H14O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h8H,1,3-6H2,2H3","LCXXNKZQVOXMEH-UHFFFAOYSA-N",1.05594692224544,16.6759519561782,0.267152458650684,6.16048252581004e-06]
["DTXSID0023113","90-05-1","2-Methoxyphenol","C7H8O2",124.137222290039,"COc1ccccc1O","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","LHGVFZTZFXWLCP-UHFFFAOYSA-N",null,224.396615202635,0.347118287368491,6.3800194043034e-05]
["DTXSID0023377","24526-64-5","Nomifensine","C16H18N2",238.327529907227,"CN1Cc2c(N)cccc2C(C1)c1ccccc1","InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3","XXPANQJNYNUNES-UHFFFAOYSA-N",2.62498577333409,0.000301871124487795,0.0239510727200589,1.24388397661771e-09]
["DTXSID0024761","108-42-9","3-Chloroaniline","C6H6ClN",127.57154083252,"Nc1cc(Cl)ccc1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","PNPCRKVUWYDDST-UHFFFAOYSA-N",1.63977201590669,43.6582751934464,0.0903521265384117,4.76882587931384e-05,-3.57708624084433]
["DTXSID0025571","608-25-3","2-Methyl-1,3-benzenediol","C7H8O2",124.137222290039,"Cc1c(O)cccc1O","InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3","ZTMADXFOCUXMJE-UHFFFAOYSA-N",0.629947673991091,4.64936449683085,0.830442296824874,5.52544583883623e-07]
["DTXSID0027301","694-83-7","1,2-Cyclohexanediamine","C6H14N2",114.188758850098,"NC1CCCCC1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2","SSJXIUAHEKJCMH-UHFFFAOYSA-N",null,0.046073677598718,0.127745937051031,3.55950049170629e-08,5.61836192488072]
["DTXSID0027438","1809-19-4","Dibutyl phosphite","C8H19O3P",194.208419799805,"CCCCOP(=O)OCCCC","InChI=1S/C8H19O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h12H,3-8H2,1-2H3","NFJPGAKRJKLOJK-UHFFFAOYSA-N",4.41892025722269]
["DTXSID0034300","135410-20-7","Acetamiprid","C10H11ClN4",222.674133300781,"CC(=NC#N)N(C)Cc1c[n]c(Cl)cc1","InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+","WCXDHFDTOYPNIE-RIYZIHGNSA-N",0.844512662572394,4.02537665009471e-05,0.0504683675351734,7.87173628485738e-11]
["DTXSID0040127","141-86-6","2,6-Diaminopyridine","C5H7N3",109.129180908203,"Nc1cccc(N)[n]1","InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)","VHNQIURBCCNWDN-UHFFFAOYSA-N",1.40499038115269,19.4311286599028,0.419002411815618,4.57686428211598e-06,6.77768218359694]
["DTXSID0041359","133-53-9","2,4-Dichloro-3,5-dimethylphenol","C8H8Cl2O",191.05451965332,"Cc1c(Cl)c(O)cc(C)c1Cl","InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3","IYOLBFFHPZOQGW-UHFFFAOYSA-N",3.27049598908726,1.96059163423375,0.00206223857313052,9.38277950066011e-05,8.30333725625269]
["DTXSID0041436","75-85-4","2-Methyl-2-butanol","C5H12O",88.1481781005859,"CCC(C)(C)O","InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3","MSXVEPNJUHWQHW-UHFFFAOYSA-N"]
["DTXSID0041517","3658-77-3","4-Hydroxy-2,5-dimethyl-3(2H)furanone","C6H8O3",128.125915527344,"CC1OC(C)C(=O)C=1O","InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3","INAXVXBDKKUCGI-UHFFFAOYSA-N",null,0.0391867430910084,null,null,5.33429908188357]
["DTXSID0042117","2595-54-2","Mecarbam","C10H20NO5PS2",329.373260498047,"CN(C(=O)CSP(=S)(OCC)OCC)C(=O)OCC","InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3","KLGMSAOQDHLCOS-UHFFFAOYSA-N",3.78202855193224,0.000703097231593156,0.00223108578665073,3.11015754413141e-08]
["DTXSID0042454","589-68-4","Tetradecanoic acid, 2,3-dihydroxypropyl ester","C17H34O4",302.449462890625,"CCCCCCCCCCCCCC(=O)OCC(O)CO","InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3","DCBSHORRWZKAKO-UHFFFAOYSA-N",5.57937961975021]
["DTXSID0044490","59337-93-8","Methyl 3-sulfamoylthiophene-2-carboxylate","C6H7NO4S2",221.25407409668,"COC(=O)c1[s]ccc1S(N)(=O)=O","InChI=1S/C6H7NO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3,(H2,7,9,10)","PMXNPOJHBQDJKS-UHFFFAOYSA-N",0.513514829398629,0.0061993213151764,0.0503719538069615,1.21461494501178e-08,5.05914581668151]
["DTXSID0044606","17526-94-2","3,3'-(4-Methylbenzene-1,3-diyl)bis(1,1-dimethylurea)","C13H20N4O2",264.323516845703,"Cc1ccc(cc1NC(=O)N(C)C)NC(=O)N(C)C","InChI=1S/C13H20N4O2/c1-9-6-7-10(14-12(18)16(2)3)8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)","KDQTUCKOAOGTLT-UHFFFAOYSA-N",1.09228249342548,0.000582080066555305,0.00730165829749694,7.86764022799989e-09]
["DTXSID0044949","5187-23-5","(5-Ethyl-1,3-dioxan-5-yl)methanol","C7H14O3",146.184265136719,"CCC1(CO)COCOC1","InChI=1S/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3","BGFBWRWYROQISE-UHFFFAOYSA-N",null,46.9155823563535]
["DTXSID0047165","28940-11-6","7-Methyl-2H-1,5-benzodioxepin-3(4H)-one","C10H10O3",178.184600830078,"Cc1cc2OCC(=O)COc2cc1","InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3","SWUIQEBPZIHZQS-UHFFFAOYSA-N",0.841682900971873,1.89130633152797,0.0371075837597515,5.03016777032825e-06,6.02398811559819]
["DTXSID0047406","10402-33-2","Eugenyl phenylacetate","C18H18O3",282.333740234375,"COc1cc(CC=C)ccc1OC(=O)Cc1ccccc1","InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3","JEEUACXJJPNYOL-UHFFFAOYSA-N",4.38496626891174,0.000216415238043031,0.00015485219713275,1.37928411691855e-07,6.62884782537524]
["DTXSID0047450","94-97-3","5-Chlorobenzotriazole","C6H4ClN3",153.569061279297,"Clc1cc2[n][n][nH]c2cc1","InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)","PZBQVZFITSVHAW-UHFFFAOYSA-N",1.00675160630727,0.0672230480916502,0.0553966399815903,1.19761726187371e-07,7.26399156480453]
["DTXSID0047589","27593-23-3","6-Pentyl-2H-pyran-2-one","C10H14O2",166.21696472168,"CCCCCC1=CC=CC(=O)O1","InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3","MAUFTTLGOUBZNA-UHFFFAOYSA-N",2.32677093666394,null,0.057245961721974,null,5.28793220956898]
["DTXSID0047662","140923-17-7","Iprovalicarb","C18H28N2O3",320.426513671875,"Cc1ccc(cc1)C(C)NC(=O)C(NC(=O)OC(C)C)C(C)C","InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)","NWUWYYSKZYIQAE-UHFFFAOYSA-N",1.97069753217539,0.000414389025918907,0.000684400293493093,2.72688084990592e-08,5.35620718710802]
["DTXSID0047957","1219-38-1","Octylparaben","C15H22O3",250.333389282227,"CCCCCCCCOC(=O)c1ccc(O)cc1","InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3","RIKCMEDSBFQFAL-UHFFFAOYSA-N",1.01450982344458,0.000345474765174874]
["DTXSID1020063","121-88-0","2-Amino-5-nitrophenol","C6H6N2O3",154.123443603516,"Nc1ccc(cc1O)[N+]([O-])=O","InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2","DOPJTDJKZNWLRB-UHFFFAOYSA-N",0.844512662572394,0.00495092351463539,0.0418269917234897,1.16816221148938e-08,8.30657863283205]
["DTXSID1021405","81-15-2","2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene","C12H15N3O6",297.264007568359,"CC(C)(C)c1c(c(C)c(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3","XMWRWTSZNLOZFN-UHFFFAOYSA-N",5.13007758747578,0.00660219529907103,null,null,13.5325370066373]
["DTXSID1022053","534-52-1","2-Methyl-4,6-dinitrophenol","C7H6N2O5",198.132934570313,"Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O","InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3","ZXVONLUNISGICL-UHFFFAOYSA-N",0.620680353766381,0.160853667635853,0.00969046364837762,1.63821045447282e-06]
["DTXSID1025148","108-68-9","3,5-Dimethylphenol","C8H10O",122.164405822754,"Cc1cc(O)cc(C)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","TUAMRELNJMMDMT-UHFFFAOYSA-N",1.71312301118627,49.0736880026564,0.335088520459823,1.44534790418247e-05,4.77370561446908]
["DTXSID1025485","101-72-4","N-Isopropyl-N'-phenyl-p-phenylenediamine","C15H18N2",226.316818237305,"CC(C)Nc1ccc(cc1)Nc1ccccc1","InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3","OUBMGJOQLXMSNT-UHFFFAOYSA-N",1.84708333420167,0.000551499120172414,0.000516974394175688,1.05283196287851e-07,5.79751536821825]
["DTXSID1026665","100-54-9","3-Pyridinecarbonitrile","C6H4N2",104.109359741211,"N#Cc1c[n]ccc1","InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H","GZPHSAQLYPIAIN-UHFFFAOYSA-N",0.618001872550229,null,0.20392460440419,null,4.5]
["DTXSID1026792","108-44-1","3-Methylaniline","C7H9N",107.153060913086,"Cc1cc(N)ccc1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","JJYPMNFTHPTTDI-UHFFFAOYSA-N",1.29617951984525,283.51794251498,0.149296528383598,0.000187419212898088,5.30081273893503]
["DTXSID1027928","27247-96-7","2-Ethylhexyl nitrate","C8H17NO3",175.225479125977,"CCCCC(CO[N+]([O-])=O)CC","InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3","NKRVGWFEFKCZAP-UHFFFAOYSA-N",3.73891746189326,55.160833622295,0.000524067621090535,0.0103881441567245]
["DTXSID1027978","32687-77-7","3-[3,5-DI(tert-butyl)-4-hydroxyphenyl]propanohydrazide","C17H28N2O2",292.416412353516,"CC(C)(C)c1cc(CCC(=O)NN)cc(c1O)C(C)(C)C","InChI=1S/C17H28N2O2/c1-16(2,3)12-9-11(7-8-14(20)19-18)10-13(15(12)21)17(4,5)6/h9-10,21H,7-8,18H2,1-6H3,(H,19,20)","KMWIPXLIKIAZMT-UHFFFAOYSA-N",2.50482369563234,0.0857160287762933,0.000618535733149402,2.73334004534946e-05,5.77568332245273]
["DTXSID1029251","3052-50-4","2-Butenedioic acid (2Z)-, monomethyl ester","C5H6O4",130.098739624023,"COC(=O)C=CC(O)=O","InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+","NKHAVTQWNUWKEO-NSCUHMNNSA-N",0.097652459920196,742.260735046844,0.0674468486424885,0.00108613123226353]
["DTXSID1030319","132-32-1","3-Amino-9-ethylcarbazole","C14H14N2",210.274368286133,"CC[n]1c2ccc(N)cc2c2ccccc12","InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3","OXEUETBFKVCRNP-UHFFFAOYSA-N",2.57571009373644,0.000247675241115032,0.000534777495310234,4.57080550566491e-08,8.76651423168615e+15]
["DTXSID1040114","107-58-4","tert-Butylacrylamide","C7H13NO",127.184219360352,"CC(C)(C)NC(=O)C=C","InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)","XFHJDMUEHUHAJW-UHFFFAOYSA-N",0.488981478367343,null,0.307100206271156]
["DTXSID1040295","24579-73-5","Propamocarb","C9H20N2O2",188.267303466797,"CCCOC(=O)NCCCN(C)C","InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)","WZZLDXDUQPOXNW-UHFFFAOYSA-N",1.96557642948521,1.97830597360757]
["DTXSID1041261","4638-03-3","1-Allyloxy-3-chloro-2-propanol","C6H11ClO2",150.60334777832,"C=CCOCC(O)CCl","InChI=1S/C6H11ClO2/c1-2-3-9-5-6(8)4-7/h2,6,8H,1,3-5H2","DLVRPVNJFWEIFV-UHFFFAOYSA-N",null,452.594260454761]
["DTXSID1044809","18479-51-1","3,7-Dimethyloct-6-en-3-ol","C10H20O",156.265197753906,"CCC(C)(O)CCC=C(C)C","InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3","JRTBBCBDKSRRCY-UHFFFAOYSA-N",null,81.9424183415029,0.0431559944052318,0.000187391947778761]
["DTXSID1044851","16969-10-1","2-Hydroxy-3-phenoxypropyl prop-2-enoate","C12H14O4",222.237167358398,"C=CC(=O)OCC(O)COc1ccccc1","InChI=1S/C12H14O4/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11/h2-7,10,13H,1,8-9H2","HHQAGBQXOWLTLL-UHFFFAOYSA-N",1.56744163307968,0.0384881055846452,null,null,5.83618762676414]
["DTXSID1044930","37526-59-3","2-(Trifluoromethoxy)benzenesulfonamide","C7H6F3NO3S",241.187652587891,"NS(=O)(=O)c1ccccc1OC(F)(F)F","InChI=1S/C7H6F3NO3S/c8-7(9,10)14-5-3-1-2-4-6(5)15(11,12)13/h1-4H,(H2,11,12,13)","HIFGQHGWMTZMOH-UHFFFAOYSA-N",1.35469038446168,0.381449822815066,0.0740502252431502,5.08391792518762e-07,5.42955960547703]
["DTXSID1047443","3209-13-0","3-Methoxy-5-methylphenol","C8H10O2",138.163803100586,"Cc1cc(O)cc(c1)OC","InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3","NOTCZLKDULMKBR-UHFFFAOYSA-N",1.30377095011502,5.36901565051597,0.558051589994724,9.49492712287304e-07]
["DTXSID1047447","5331-43-1","Hydrazinecarboxylic acid, phenylmethyl ester","C8H10N2O2",166.177200317383,"NNC(=O)OCc1ccccc1","InChI=1S/C8H10N2O2/c9-10-8(11)12-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)","RXUBZLMIGSAPEJ-UHFFFAOYSA-N",1.21463118767521,0.561576668944383,0.658148348817497,8.42109429949029e-08]
["DTXSID2020210","3817-11-6","Butyl-N-(4-hydroxybutyl)nitrosamine","C8H18N2O2",174.24072265625,"CCCCN(CCCCO)N=O","InChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3","DIKPQFXYECAYPC-UHFFFAOYSA-N",1.63382489748265,0.315794641586899,0.142475993106251,2.1874912977546e-07,6.26124686272821]
["DTXSID2020428","79-43-6","Dichloroacetic acid","C2H2Cl2O2",128.942077636719,"OC(=O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","JXTHNDFMNIQAHM-UHFFFAOYSA-N",0.226600580767759]
["DTXSID2020474","119-84-6","3,4-Dihydrocoumarin","C9H8O2",148.158630371094,"O=C1CCc2ccccc2O1","InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2","VMUXSMXIQBNMGZ-UHFFFAOYSA-N",0.657445866895782,3.42435523167871]
["DTXSID2020890","56-04-2","6-Methyl-2-thiouracil","C5H6N2OS",142.178939819336,"CC1=CC(=O)NC(=S)N1","InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","HWGBHCRJGXAGEU-UHFFFAOYSA-N",0.372750643674404,null,0.061760201694835,5.5208772885785e-09,8.10257686754634]
["DTXSID2020923","77191-36-7","Nefiracetam","C14H18N2O2",246.304931640625,"Cc1cccc(C)c1NC(=O)CN1CCCC1=O","InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)","NGHTXZCKLWZPGK-UHFFFAOYSA-N",0.790109767433742,0.000189100674925634,0.508783722539686,3.6681166698503e-11]
["DTXSID2021866","105-99-7","Dibutyl hexanedioate","C14H26O4",258.353851318359,"CCCCOC(=O)CCCCC(=O)OCCCC","InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3","XTJFFFGAUHQWII-UHFFFAOYSA-N",4.74547756451901,0.0163033794318599]
["DTXSID2024458","613-13-8","2-Aminoanthracene","C14H11N",193.243835449219,"Nc1cc2cc3ccccc3cc2cc1","InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2","YCSBALJAGZKWFF-UHFFFAOYSA-N",3.03539403866539,0.000245457483430358,null,null,3.41374855992326]
["DTXSID2024799","121-17-5","1-Chloro-2-nitro-4-(trifluoromethyl)benzene","C7H3ClF3NO2",225.552429199219,"[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F","InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H","TZGFQIXRVUHDLE-UHFFFAOYSA-N",3.30303804604753,72.2470862300248,0.00727116974896974,0.000980614919817434,5.73660408048099]
["DTXSID2025842","3524-68-3","Pentaerythritol triacrylate","C14H18O7",298.288513183594,"C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C","InChI=1S/C14H18O7/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3/h4-6,15H,1-3,7-10H2","HVVWZTWDBSEWIH-UHFFFAOYSA-N",2.64551206985423,0.127146342689061]
["DTXSID2025925","326-61-4","Piperonyl acetate","C10H10O4",194.184005737305,"CC(=O)OCc1ccc2OCOc2c1","InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3","PFWYHTORQZAGCA-UHFFFAOYSA-N",1.8148522564422,null,0.0149559176564153]
["DTXSID2025977","35250-53-4","Pyrazineethanethiol","C6H8N2S",140.206115722656,"SCCc1c[n]cc[n]1","InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","QKVWBAMZPUHCMO-UHFFFAOYSA-N",0.404699488525287,14.8274157108823,0.108135297250447,2.70651679813037e-05]
["DTXSID2026523","87-90-1","Symclosene","C3Cl3N3O3",232.409393310547,"O=C1N(Cl)C(=O)N(Cl)C(=O)N1Cl","InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11","YRIZYWQGELRKNT-UHFFFAOYSA-N",0.259783438592428,0.00139282160242852,0.00436888537737911,3.14635783637379e-08]
["DTXSID2027620","6375-47-9","N-(3-Amino-4-methoxyphenyl)acetamide","C9H12N2O2",180.20378112793,"CC(=O)Nc1cc(N)c(cc1)OC","InChI=1S/C9H12N2O2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,10H2,1-2H3,(H,11,12)","SJWQCBCAGCEWCV-UHFFFAOYSA-N",0.49711331039737,0.00469081509442638,0.118310503067994,3.91298590183155e-09]
["DTXSID2027830","24310-41-6","3-(Chloromethyl)-1,2,3-benzotriazin-4(3H)-one","C8H6ClN3O",195.605743408203,"O=C1c2ccccc2N=NN1CCl","InChI=1S/C8H6ClN3O/c9-5-12-8(13)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2","DIBUQPIFKGWZDT-UHFFFAOYSA-N",0.562043660301872,0.288630076690301,0.100133920705616,2.84474685707745e-07,10.6097364115728]
["DTXSID2034338","12771-68-5","Ancymidol","C15H16N2O2",256.299743652344,"COc1ccc(cc1)C(O)(C1CC1)c1c[n]c[n]c1","InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3","HUTDUHSNJYTCAR-UHFFFAOYSA-N",1.16245974322055,0.000174395881393731,0.0213773136169498,8.0513066111486e-10,6.94860653799237]
["DTXSID2041545","19932-84-4","6-Chloro-2,3-dihydrobenzoxazol-2-one","C7H4ClNO2",169.565155029297,"O=C1Nc2ccc(Cl)cc2O1","InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)","MATCZHXABVLZIE-UHFFFAOYSA-N",1.36925132976625,0.0296512725582898,0.01979593035739,1.47825953813384e-07,8.15153703120337]
["DTXSID2042145","1729-67-5","Methyl 2,3-dibromopropionate","C4H6Br2O2",245.897247314453,"COC(=O)C(Br)CBr","InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3","ROXQOUUAPQUMLN-UHFFFAOYSA-N",1.99938237808157,212.607410843476,0.076916029791149,0.000272800278825651]
["DTXSID2042149","55107-14-7","Methyl 4,4,4-trimethylacetoacetate","C8H14O3",158.194961547852,"COC(=O)CC(=O)C(C)(C)C","InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3","XTXCFTMJPRXBBC-UHFFFAOYSA-N",0.949152101443752,364.823692993486,0.125429405626158,0.000334386494016157]
["DTXSID2044715","68298-46-4","2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine","C10H13NO",163.216323852539,"CC1(C)Cc2cccc(N)c2O1","InChI=1S/C10H13NO/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5H,6,11H2,1-2H3","LMTIGABGABPAGU-UHFFFAOYSA-N",1.85541866510164,3.18660529308127,0.0967111599343527,3.25187684404275e-06,6.19817051520922]
["DTXSID2047145","541-47-9","3,3-Dimethylacrylic acid","C5H8O2",100.115821838379,"CC(C)=CC(O)=O","InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)","YYPNJNDODFVZLE-UHFFFAOYSA-N",0.693983701487788,null,0.591617577645398,null,5.39467429001409]
["DTXSID3020704","26049-71-8","2-Hydrazino-4-(4-aminophenyl) thiazole","C9H10N4S",206.267501831055,"Nc1ccc(cc1)-c1c[s]c(NN)[n]1","InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)","AKZHPJMVGQRYGX-UHFFFAOYSA-N",0.755709169117319,0.0112243469101757,0.00588556117286152,1.88215971260485e-07,4.38685280723454]
["DTXSID3024154","36734-19-7","Iprodione","C13H13Cl2N3O3",330.166625976563,"CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O","InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)","ONUFESLQCSAYKA-UHFFFAOYSA-N",3.54826608969793,9.8470735345248e-05,0.000344371571971272,4.95320022767453e-08,9.41863584544654]
["DTXSID3024316","34014-18-1","Tebuthiuron","C9H16N4OS",228.314544677734,"CNC(=O)N(C)c1[n][n]c([s]1)C(C)(C)C","InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)","HBPDKDSFLXWOAE-UHFFFAOYSA-N",1.00161183426228,0.464918037145965,0.0581190305625504,7.89480312271183e-07]
["DTXSID3025469","123-51-3","Isopentyl alcohol","C5H12O",88.1481781005859,"CC(C)CCO","InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","PHTQWCKDNZKARW-UHFFFAOYSA-N"]
["DTXSID3026562","93-68-5","N-(2-Methylphenyl)-3-oxobutanamide","C11H13NO2",191.226425170898,"CC(=O)CC(=O)Nc1ccccc1C","InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)","TVZIWRMELPWPPR-UHFFFAOYSA-N",0.934374066394108,160.807785030249,0.0648038051693178,7.67712856214176e-08,10.0694594062196]
["DTXSID3027241","611-19-8","2-Chlorobenzyl chloride","C7H6Cl2",161.028533935547,"Clc1ccccc1CCl","InChI=1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2","BASMANVIUSSIIM-UHFFFAOYSA-N",3.25719783728282,52.7350345568446,null,null,6.76527009725039]
["DTXSID3027401","1452-15-9","4-Thiazolecarbonitrile","C4H2N2S",110.137077331543,"N#Cc1c[s]c[n]1","InChI=1S/C4H2N2S/c5-1-4-2-7-3-6-4/h2-3H","PNAFRZGWUVQUKH-UHFFFAOYSA-N",0.710530777188872,371.338572960941,0.374145301458788,9.79519392635482e-05]
["DTXSID3027615","6145-73-9","Tris(2-chloropropyl) phosphate","C9H18Cl3O4P",327.569580078125,"CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl","InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3","GTRSAMFYSUBAGN-UHFFFAOYSA-N",2.79390145174879,0.0138040453118928]
["DTXSID3034165","63612-50-0","Nilutamide","C12H10F3N3O4",317.220703125,"CC1(C)NC(=O)N(C1=O)c1cc(c(cc1)[N+]([O-])=O)C(F)(F)F","InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)","XWXYUMMDTVBTOU-UHFFFAOYSA-N",2.28485065916094,0.000452486728550791,0.00156231921535307,2.85837590175584e-08,5.17018406584416]
["DTXSID3034402","23184-66-9","Butachlor","C17H26ClNO2",311.846832275391,"CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC","InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3","HKPHPIREJKHECO-UHFFFAOYSA-N",5.28664865292427,0.000336277166028636,null,null,5.9178046730793]
["DTXSID3034618","188489-07-8","Flufenpyr-ethyl","C16H13ClF4N2O4",408.732025146484,"CC1C(=O)N(N=CC=1C(F)(F)F)c1cc(OCC(=O)OCC)c(Cl)cc1F","InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3","DNUAYCRATWAJQE-UHFFFAOYSA-N",3.9673774650252,0.000109246549936705,0.000100310221557281,1.07484494801225e-07,6.3764245009218]
["DTXSID3037757","112-45-8","Undec-10-enal","C11H20O",168.275909423828,"C=CCCCCCCCCC=O","InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2","OFHHDSQXFXLTKC-UHFFFAOYSA-N",null,7.03208619596349]
["DTXSID3041372","88-86-8","2,5-Dichloro-3-nitrobenzoic acid","C7H3Cl2NO4",236.009017944336,"[O-][N+](=O)c1cc(Cl)cc(C(O)=O)c1Cl","InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)","AUAXYMOBWXOEQD-UHFFFAOYSA-N",0.31090785580415,null,0.00946726535901686,null,5.1163896053845]
["DTXSID3042261","66063-05-6","Pencycuron","C19H21ClN2O",328.835845947266,"O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1","InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)","OGYFATSSENRIKG-UHFFFAOYSA-N",4.35283814968958,0.0504099249486373,null,null,5.51376781712557]
["DTXSID3044382","137-00-8","Thiamine thiozole","C6H9NOS",143.206756591797,"Cc1[n]c[s]c1CCO","InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3","BKAWJIRCKVUVED-UHFFFAOYSA-N",0.146476466478861,12.732131624235,0.107839395064441,1.16521736156589e-05]
["DTXSID3044629","2638-94-0","4,4'-Diazene-1,2-diylbis(4-cyanopentanoic acid)","C12H16N4O4",280.279846191406,"CC(CCC(O)=O)(C#N)N=NC(C)(CCC(O)=O)C#N","InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20)/b16-15+","VFXXTYGQYWRHJP-FOCLMDBBSA-N",0.368882600579463,17.9029619305032,0.0668902893117645,9.74111258627653e-09]
["DTXSID3044916","32435-46-4","Bis(methacryloyloxyethyl) hydrogen phosphate","C12H19O8P",322.248229980469,"CC(=C)C(=O)OCCOP(O)(=O)OCCOC(=O)C(C)=C","InChI=1S/C12H19O8P/c1-9(2)11(13)17-5-7-19-21(15,16)20-8-6-18-12(14)10(3)4/h1,3,5-8H2,2,4H3,(H,15,16)","NXBXJOWBDCQIHF-UHFFFAOYSA-N",2.41209035346239,null,0.0212045229865627]
["DTXSID3044962","599-61-1","3,3'-Sulphonyldianiline","C12H12N2O2S",248.300888061523,"Nc1cc(ccc1)S(=O)(=O)c1cc(N)ccc1","InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2","LJGHYPLBDBRCRZ-UHFFFAOYSA-N",1.01797770893497,2.52151078494867e-06,0.00447038272261422,5.56672272756901e-11,3.41309832807887]
["DTXSID3047423","5174-32-3","2-Acetoxy-5-nitrobenzyl chloride","C9H8ClNO4",229.617126464844,"CC(=O)Oc1ccc(cc1CCl)[N+]([O-])=O","InChI=1S/C9H8ClNO4/c1-6(12)15-9-3-2-8(11(13)14)4-7(9)5-10/h2-4H,5H2,1H3","XLEUIPVVUKAVGL-UHFFFAOYSA-N",0.671245187944349,null,0.213252603383211,null,7.17407617048569]
["DTXSID4020248","86-74-8","Carbazole","C12H9N",167.206558227539,"c1cccc2[nH]c3ccccc3c21","InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H","UJOBWOGCFQCDNV-UHFFFAOYSA-N",3.09933396606765,0.0106346494256451]
["DTXSID4020290","50892-23-4","Pirinixic acid","C14H14ClN3O2S",323.7978515625,"Cc1cccc(Nc2cc(Cl)[n]c([n]2)SCC(O)=O)c1C","InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)","SZRPDCCEHVWOJX-UHFFFAOYSA-N",0.994497413986191]
["DTXSID4020294","140-49-8","4'-(Chloroacetyl)acetanilide","C10H10ClNO2",211.644897460938,"CC(=O)Nc1ccc(cc1)C(=O)CCl","InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)","VMMDOCYDNRLESP-UHFFFAOYSA-N",0.994497413986191,0.00522892045538331,0.0022443253095089,8.77733843095623e-07]
["DTXSID4020458","2921-88-2","Chlorpyrifos","C9H11Cl3NO3PS",350.586303710938,"CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC","InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3","SBPBAQFWLVIOKP-UHFFFAOYSA-N",5.41600293310395,0.00165240127159305,null,null,12.7823539868301]
["DTXSID4020539","86-29-3","Diphenylacetonitrile","C14H11N",193.243835449219,"N#CC(c1ccccc1)c1ccccc1","InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H","NEBPTMCRLHKPOB-UHFFFAOYSA-N",3.29513543934642,0.0469100086869227,0.000296620070010268,1.56080357278998e-05]
["DTXSID4020612","90-49-3","Ethylphenylacetylurea","C11H14N2O2",206.241058349609,"CCC(c1ccccc1)C(=O)NC(N)=O","InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)","AJOQSQHYDOFIOX-UHFFFAOYSA-N",1.36441370071867,0.0113257611399136,0.00569188312644355,1.96378841820511e-07]
["DTXSID4021395","1582-09-8","Trifluralin","C13H16F3N3O4",335.279052734375,"CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O","InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3","ZSDSQXJSNMTJDA-UHFFFAOYSA-N",5.62731494808342,0.0378019236774668]
["DTXSID4021559","728-40-5","2,6-Di-tert-butyl-4-nitrophenol","C14H21NO3",251.321441650391,"CC(C)(C)c1cc(cc(c1O)C(C)(C)C)[N+]([O-])=O","InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3","FCGKUUOTWLWJHE-UHFFFAOYSA-N",5.02259339377202,0.00402569549711177,0.000578343013813338,6.86970258187309e-07,7.20935025277989]
["DTXSID4021848","102-27-2","N-Ethyl-3-methylaniline","C9H13N",135.20622253418,"Cc1cccc(c1)NCC","InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3","GUYMMHOQXYZMJQ-UHFFFAOYSA-N",2.52527066310846,23.261726156702,0.0404519843649752,5.6242095488422e-05,6.49722618994986]
["DTXSID4022311","485-72-3","Formononetin","C16H12O4",268.264099121094,"COc1ccc(cc1)C1=COc2cc(O)ccc2C1=O","InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3","HKQYGTCOTHHOMP-UHFFFAOYSA-N",1.79688687197907,1.26146268067026e-06,0.000266826609428975,4.6658260053577e-10,5.31496046742859]
["DTXSID4024062","95-65-8","3,4-Dimethylphenol","C8H10O",122.164405822754,"Cc1cc(O)ccc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","YCOXTKKNXUZSKD-UHFFFAOYSA-N",1.61559430324306,34.86652332966,0.305652941611944,1.12580536547381e-05,5.32107036326529]
["DTXSID4027236","602-01-7","2,3-Dinitrotoluene","C7H6N2O4",182.133544921875,"Cc1cccc(c1[N+]([O-])=O)[N+]([O-])=O","InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3","DYSXLQBUUOPLBB-UHFFFAOYSA-N",2.26241461524752,0.527308577857811,0.00848630053658151,6.13226967843521e-06]
["DTXSID4027361","1115-20-4","3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate","C10H20O4",204.263397216797,"CC(C)(CO)C(=O)OCC(C)(C)CO","InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3","SZCWBURCISJFEZ-UHFFFAOYSA-N",0.761255562987793,1.47022903516518]
["DTXSID4031980","501-36-0","Resveratrol","C14H12O3",228.243286132813,"Oc1ccc(cc1)C=Cc1cc(O)cc(O)c1","InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-","LUKBXSAWLPMMSZ-UPHRSURJSA-N",1.10877610670334,1.75957645753948e-06,0.00168241531440514,1.03218656020035e-10]
["DTXSID4038926","7579-36-4","Dibenzyl oxalate","C16H14O4",270.279968261719,"O=C(OCc1ccccc1)C(=O)OCc1ccccc1","InChI=1S/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2","ZYZXGWGQYNTGAU-UHFFFAOYSA-N",3.85881535173131,0.00054166676515419]
["DTXSID4040002","131-70-4","Monobutyl phthalate","C12H14O4",222.237167358398,"CCCCOC(=O)c1ccccc1C(O)=O","InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)","YZBOVSFWWNVKRJ-UHFFFAOYSA-N",0.38290505953575,10.3527523292979,0.0704674658435715,1.44994136865499e-05,4.65098070060998]
["DTXSID4041280","2226-96-2","4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl","C9H18NO2",172.244720458984,"CC1(C)CC(O)CC(C)(C)N1O","InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3","CSGAUKGQUCHWDP-UHFFFAOYSA-N",0.530371718279804,5.41752578576082,0.277730312270392,1.92513404725337e-06,5.76047641226107]
["DTXSID4041361","2683-43-4","2,4-Dichloro-6-nitroaniline","C6H4Cl2N2O2",207.01416015625,"Nc1c(cc(Cl)cc1Cl)[N+]([O-])=O","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","IZEZAMILKKYOPW-UHFFFAOYSA-N",2.94514744467646,0.140551734661842,0.00017293503001427,8.02098637997868e-05]
["DTXSID4041494","83164-33-4","Diflufenican","C19H11F5N2O2",394.294860839844,"O=C(Nc1ccc(F)cc1F)c1ccc[n]c1Oc1cc(ccc1)C(F)(F)F","InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)","WYEHFWKAOXOVJD-UHFFFAOYSA-N",4.53618188934028,3.21476027761775e-05]
["DTXSID4041573","867-13-0","Triethyl phosphonoacetate","C8H17O5P",224.191345214844,"CCOC(=O)CP(=O)(OCC)OCC","InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3","GGUBFICZYGKNTD-UHFFFAOYSA-N",0.829671028213611,1.85758733793468]
["DTXSID4041656","3337-62-0","3,5-Dibromo-4-hydroxybenzoic acid","C7H4Br2O3",295.912872314453,"Oc1c(Br)cc(cc1Br)C(O)=O","InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)","PHWAJJWKNLWZGJ-UHFFFAOYSA-N",0.312239000510527,null,0.00993015267303895]
["DTXSID4042208","954-21-2","N-methyl-alpha-phenylbenzeneacetamide","C15H15NO",225.285705566406,"CNC(=O)C(c1ccccc1)c1ccccc1","InChI=1S/C15H15NO/c1-16-15(17)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,16,17)","DIZKGJLRHOCMTP-UHFFFAOYSA-N",1.74211804620811,0.00162294157648096,0.00351553596358357,4.55611430540623e-08,6.37556220654743]
["DTXSID4042462","513-92-8","Tetraiodoethene","C2I4",531.639282226563,"IC(I)=C(I)I","InChI=1S/C2I4/c3-1(4)2(5)6","ZGQURDGVBSSDNF-UHFFFAOYSA-N",null,0.0165246671301997,null,null,5.22345275995341]
["DTXSID4044452","629-03-8","1,6-Dibromohexane","C6H12Br2",243.967483520508,"BrCCCCCCBr","InChI=1S/C6H12Br2/c7-5-3-1-2-4-6-8/h1-6H2","SGRHVVLXEBNBDV-UHFFFAOYSA-N",4.41892025722269,9.04609338284627]
["DTXSID4044587","148-87-8","3-[Ethyl(phenyl)amino]propanenitrile","C11H14N2",174.242263793945,"CCN(CCC#N)c1ccccc1","InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3","WYRNRZQRKCXPLA-UHFFFAOYSA-N",2.60567685643256,null,0.0315199072854955,null,-1.24895968006381]
["DTXSID4044589","1501-27-5","5-Methoxy-5-oxopentanoic acid","C6H10O4",146.141204833984,"COC(=O)CCCC(O)=O","InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)","IBMRTYCHDPMBFN-UHFFFAOYSA-N",0.412460776943106,25.9119547928428]
["DTXSID4048195","18979-55-0","4-(Hexyloxy)phenol","C12H18O2",194.270126342773,"CCCCCCOc1ccc(O)cc1","InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3","XIIIHRLCKLSYNH-UHFFFAOYSA-N",3.77703948857096,0.0428748231344622,0.00410860905392978,1.02988988528515e-06,4.5]
["DTXSID5020310","80-33-1","Chlorfenson","C12H8Cl2O3S",303.1611328125,"O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H","RZXLPPRPEOUENN-UHFFFAOYSA-N",4.42677790621044,0.000428714273213728,null,null,12.8571171079482]
["DTXSID5020360","95-33-0","N-Cyclohexyl-2-benzothiazolesulfenamide","C13H16N2S2",264.409545898438,"C1CCCCC1NSc1[n]c2ccccc2[s]1","InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2","DEQZTKGFXNUBJL-UHFFFAOYSA-N",5.00371790249846,5.87316016952493e-05,null,null,7.81960392209681]
["DTXSID5020441","6965-71-5","alpha-(2,5-Dichlorophenoxy)propionic acid","C9H8Cl2O3",235.064025878906,"CC(Oc1cc(Cl)ccc1Cl)C(O)=O","InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)","LDRYOEIGQCIMEK-UHFFFAOYSA-N",0.697883125711691,null,0.02696286671813,null,5]
["DTXSID5020869","101-61-1","4,4'-Methylenebis(N,N-dimethylaniline)","C17H22N2",254.369979858398,"CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1","InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3","JNRLEMMIVRBKJE-UHFFFAOYSA-N",4.88430753856008,5.66560869726532e-05,null,null,4.40917640030011]
["DTXSID5023900","17804-35-2","Benomyl","C14H18N4O3",290.317718505859,"CCCCNC(=O)[n]1c(NC(=O)OC)[n]c2ccccc12","InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)","RIOXQFHNBCKOKP-UHFFFAOYSA-N",3.36711380712205,null,0.000850792026305536]
["DTXSID5024057","124-40-3","Dimethylamine","C2H7N",45.0836791992188,"CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","ROSDSFDQCJNGOL-UHFFFAOYSA-N",null,null,0.907038660693615]
["DTXSID5024182","109-86-4","2-Methoxyethanol","C3H8O2",76.0944213867188,"COCCO","InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","XNWFRZJHXBZDAG-UHFFFAOYSA-N"]
["DTXSID5024346","615-54-3","1,2,4-Tribromobenzene","C6H3Br3",314.800018310547,"Brc1cc(Br)c(Br)cc1","InChI=1S/C6H3Br3/c7-4-1-2-5(8)6(9)3-4/h1-3H","FWAJPSIPOULHHH-UHFFFAOYSA-N",5.00157218036311,0.920993365353294,null,null,4.5]
["DTXSID5024506","89-57-6","5-Aminosalicylic acid","C7H7NO3",153.135375976563,"Nc1ccc(O)c(c1)C(O)=O","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","KBOPZPXVLCULAV-UHFFFAOYSA-N",0.262522888138772,null,0.0769982110587211]
["DTXSID5026120","54827-17-7","3,3',5,5'-Tetramethylbenzidine","C16H20N2",240.343399047852,"Cc1cc(cc(C)c1N)-c1cc(C)c(N)c(C)c1","InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3","UAIUNKRWKOVEES-UHFFFAOYSA-N",2.27492566801773,1.49662030362679e-05,0.000665714143321008,2.21878792776047e-09,-20.8087629568234]
["DTXSID5027061","135-19-3","2-Naphthalenol","C10H8O",144.169921875,"Oc1cc2ccccc2cc1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","JWAZRIHNYRIHIV-UHFFFAOYSA-N",1.83706074882114,0.398996424073165,0.0392150451805189,1.0041527669029e-06]
["DTXSID5027069","137-32-6","2-Methyl-1-butanol","C5H12O",88.1481781005859,"CCC(C)CO","InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3","QPRQEDXDYOZYLA-UHFFFAOYSA-N"]
["DTXSID5034723","141112-29-0","Isoxaflutole","C15H12F3NO4S",359.320281982422,"CS(=O)(=O)c1cc(ccc1C(=O)c1c[n]oc1C1CC1)C(F)(F)F","InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3","OYIKARCXOQLFHF-UHFFFAOYSA-N",3.02862079517326,0.0014967388497806,0.000128019492098279,1.1538602220887e-06]
["DTXSID5035163","135-77-3","1,2,4-Trimethoxybenzene","C9H12O3",168.189788818359,"COc1ccc(cc1OC)OC","InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3","AGIQIOSHSMJYJP-UHFFFAOYSA-N",1.04097611334593,2.96536212129944,0.142785422163385,2.04964044029201e-06,7.13232360568299]
["DTXSID5037579","10552-74-6","Nitrothal-isopropyl","C14H17NO6",295.287872314453,"CC(C)OC(=O)c1cc(cc(c1)C(=O)OC(C)C)[N+]([O-])=O","InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3","VJAWBEFMCIINFU-UHFFFAOYSA-N",4.65611295077113,0.00108272611716016,6.19734222627073e-05,1.72423479083722e-06,5.15942502669433]
["DTXSID5044445","589-15-1","4-Bromobenzyl bromide","C7H6Br2",249.930541992188,"Brc1ccc(CBr)cc1","InChI=1S/C7H6Br2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2","YLRBJYMANQKEAW-UHFFFAOYSA-N",3.76089091583137,2.96536212129944,null,null,5.27292831585627]
["DTXSID5044522","1187-03-7","Tetraethylurea","C9H20N2O",172.26789855957,"CCN(CC)C(=O)N(CC)CC","InChI=1S/C9H20N2O/c1-5-10(6-2)9(12)11(7-3)8-4/h5-8H2,1-4H3","UWHSPZZUAYSGTB-UHFFFAOYSA-N",1.71312301118627,28.3506714561903,0.191091203150752,1.46421861729994e-05,6.74941520544815]
["DTXSID5044786","119313-12-1","2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one","C23H30N2O2",366.496520996094,"CN(C)C(Cc1ccccc1)(CC)C(=O)c1ccc(cc1)N1CCOCC1","InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3","UHFFVFAKEGKNAQ-UHFFFAOYSA-N",5.73345502617501,1.4965017668622e-07]
["DTXSID5048211","94-08-6","Ethyl 4-methylbenzoate","C10H12O2",164.201080322266,"Cc1ccc(cc1)C(=O)OCC","InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","NWPWRAWAUYIELB-UHFFFAOYSA-N",3.10073247986991,8.96509197541542,0.00266143194150922,0.000332447181145483,5.5]
["DTXSID6021793","90-15-3","1-Naphthol","C10H8O",144.169921875,"Oc1cccc2ccccc21","InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H","KJCVRFUGPWSIIH-UHFFFAOYSA-N",2.02328045137862,0.432639191259376,0.0693975544266071,6.15269231693369e-07]
["DTXSID6021872","106-49-0","4-Methylaniline","C7H9N",107.153060913086,"Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","RZXMPPFPUUCRFN-UHFFFAOYSA-N",1.27959747771041,304.670977555297,0.209157067553849,0.00014376124063051,5.2042329456285]
["DTXSID6024206","2212-67-1","Molinate","C9H17NOS",187.302383422852,"CCSC(=O)N1CCCCCC1","InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3","DEDOPGXGGQYYMW-UHFFFAOYSA-N",2.78118175092874,0.348637617976547,0.0454901846110756,7.56379616367823e-07,6.48312422470078]
["DTXSID6024911","25152-84-5","(E,E)-2,4-Decadienal","C10H16O",152.233444213867,"CCCCCC=CC=CC=O","InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+","JZQKTMZYLHNFPL-BLHCBFLLSA-N"]
["DTXSID6026084","632-79-1","Tetrabromophthalic anhydride","C8Br4O3",463.699798583984,"O=C1OC(=O)c2c1c(Br)c(Br)c(Br)c2Br","InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11","QHWKHLYUUZGSCW-UHFFFAOYSA-N",3.71888808086408,3.48582393897913e-05,null,null,5.9409473236239]
["DTXSID6026955","118-48-9","2H-3,1-Benzoxazine-2,4(1H)-dione","C8H5NO3",163.13020324707,"O=C1OC(=O)Nc2ccccc12","InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)","TXJUTRJFNRYTHH-UHFFFAOYSA-N",0.751099411132014,0.00608879724394342,0.00826174413550365,7.27349327675353e-08]
["DTXSID6029202","840-65-3","Dimethyl 2,6-naphthalenedicarboxylate","C14H12O4",244.242691040039,"COC(=O)c1cc2ccc(cc2cc1)C(=O)OC","InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3","GYUVMLBYMPKZAZ-UHFFFAOYSA-N",3.21464187288099,0.00074878926276176]
["DTXSID6032514","643-79-8","1,2-Benzenedicarboxaldehyde","C8H6O2",134.132049560547,"O=Cc1ccccc1C=O","InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H","ZWLUXSQADUDCSB-UHFFFAOYSA-N",0.758078945380109,27.3487877291275,0.0701226890278321,3.84913043598518e-05]
["DTXSID6041185","6306-60-1","(2,4-Dichlorophenyl)acetonitrile","C8H5Cl2N",186.037994384766,"N#CCc1ccc(Cl)cc1Cl","InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2","VJARIBGMDPJLCL-UHFFFAOYSA-N",2.7887482706348,1.31980323654245,0.00408636957474237,3.18753403261462e-05,5.61813900924862]
["DTXSID6041638","122-97-4","3-Phenyl-1-propanol","C9H12O",136.190979003906,"OCCCc1ccccc1","InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2","VAJVDSVGBWFCLW-UHFFFAOYSA-N",1.30585775766232,22.8460822879917,0.17680275284099,1.27528127857771e-05]
["DTXSID6042521","148-01-6","Zoalene","C8H7N3O5",225.158279418945,"Cc1c(cc(cc1C(N)=O)[N+]([O-])=O)[N+]([O-])=O","InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)","ZEFNOZRLAWVAQF-UHFFFAOYSA-N",0.922895770727113,0.000527245932494516,0.0233060494756937,2.23270406389513e-09]
["DTXSID6044563","35948-25-5","6H-Dibenzo[c,e][1,2]oxaphosphinine 6-oxide","C12H9O2P",216.172424316406,"O=P1Oc2ccccc2-c2ccccc12","InChI=1S/C12H9O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8,15H","VBQRUYIOTHNGOP-UHFFFAOYSA-N",0.110195536102953,0.000473301010602014,0.00913159949166647,5.11533224505367e-09,0.711309025870332]
["DTXSID6044690","54914-85-1","1,1'-[Ethane-1,2-diylbis(oxy)]bis(3-methylbenzene)","C16H18O2",242.312927246094,"Cc1cc(ccc1)OCCOc1cc(C)ccc1","InChI=1S/C16H18O2/c1-13-5-3-7-15(11-13)17-9-10-18-16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3","OAGNKYSIOSDNIG-UHFFFAOYSA-N",4.89946628607045,0.00148333660549042,null,null,4.75139930651406]
["DTXSID6044725","7397-62-8","Butyl hydroxyacetate","C6H12O3",132.157684326172,"CCCCOC(=O)CO","InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3","VFGRALUHHHDIQI-UHFFFAOYSA-N",0.96598751188934,1308.14073615351]
["DTXSID6044939","41424-36-6","1,3,5-Tribromo-2-methoxy-4-methylbenzene","C8H7Br3O",358.852569580078,"Cc1c(Br)cc(Br)c(OC)c1Br","InChI=1S/C8H7Br3O/c1-4-5(9)3-6(10)8(12-2)7(4)11/h3H,1-2H3","NMPPAMFEYWGNCI-UHFFFAOYSA-N",5.79350276130441,0.0228433681255734,null,null,5.97401317354494]
["DTXSID6047606","78761-38-3","(2E)-3-Phenylprop-2-en-1-yl propanoate","C12H14O2",190.238357543945,"CCC(=O)OCC=Cc1ccccc1","InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+","KGDJMNKPBUNHGY-RMKNXTFCSA-N",3.38115086476312,0.211383752769586,null,null,6.13156352029932]
["DTXSID6048200","480-63-7","2,4,6-Trimethylbenzoic acid","C10H12O2",164.201080322266,"Cc1cc(C)c(C(O)=O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","FFFIRKXTFQCCKJ-UHFFFAOYSA-N",0.53388972962693,1.02596443882364,0.0497560672802232,2.03501059345096e-06]
["DTXSID7020427","609-20-1","2,6-Dichloro-1,4-benzenediamine","C6H6Cl2N2",177.031234741211,"Nc1cc(Cl)c(N)c(Cl)c1","InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2","HQCHAOKWWKLXQH-UHFFFAOYSA-N",1.11057118357105,0.201413648878129,0.0468109484301692,4.24643177885604e-07,3.64074892829876]
["DTXSID7020762","67-63-0","Isopropanol","C3H8O",60.0950202941895,"CC(C)O","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","KFZMGEQAYNKOFK-UHFFFAOYSA-N"]
["DTXSID7021106","87-86-5","Pentachlorophenol","C6HCl5O",266.336547851563,"Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl","InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","IZUPBVBPLAPZRR-UHFFFAOYSA-N",2.67646531159204,0.0228433681255734,0.0110336340382312,2.04326564778919e-07,5.29663354194937]
["DTXSID7021314","15721-02-5","2,2',5,5'-Tetrachlorobenzidine","C12H8Cl4N2",322.017333984375,"Nc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(N)cc1Cl","InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2","UXOXUHMFQZEAFR-UHFFFAOYSA-N",4.04369807473394,3.71220942473823e-06,null,null,15.3513416450474]
["DTXSID7021940","111-87-5","1-Octanol","C8H18O",130.227920532227,"CCCCCCCCO","InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","KBPLFHHGFOOTCA-UHFFFAOYSA-N",null,228.469870804596]
["DTXSID7021946","112-30-1","1-Decanol","C10H22O",158.28108215332,"CCCCCCCCCCO","InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3","MWKFXSUHUHTGQN-UHFFFAOYSA-N",null,9.12782665426955]
["DTXSID7022043","499-83-2","2,6-Pyridinedicarboxylic acid","C7H5NO4",167.118896484375,"OC(=O)c1cccc([n]1)C(O)=O","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","WJJMNDUMQPNECX-UHFFFAOYSA-N",0.100439074997218,null,0.0573954843035767,null,6.01620013572026]
["DTXSID7024532","104-94-9","4-Methoxyaniline","C7H9NO",123.152465820313,"COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","BHAAPTBBJKJZER-UHFFFAOYSA-N",0.821757310243024,30.7411566380787,0.0944160551114367,3.21334697757856e-05,4.36907024642854]
["DTXSID7024902","533-74-4","Dazomet","C5H10N2S2",162.276306152344,"CN1CSC(=S)N(C)C1","InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3","QAYICIQNSGETAS-UHFFFAOYSA-N",0.669176431959619,0.0598048048226715,0.0942220115957399,6.26421962240021e-08,4.80448060383739]
["DTXSID7025138","138-89-6","N,N-Dimethyl-4-nitrosoaniline","C8H10N2O",150.177795410156,"CN(C)c1ccc(cc1)N=O","InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3","CMEWLCATCRTSGF-UHFFFAOYSA-N",0.97423715392757,0.206922562929119,0.104294379586696,1.95807902001025e-07,0.246623413032653]
["DTXSID7025508","1077-28-7","alpha-Lipoic acid","C8H14O2S2",206.325561523438,"OC(=O)CCCCC1CCSS1","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)","AGBQKNBQESQNJD-UHFFFAOYSA-N",1.55253847569923,null,0.0318574196598191]
["DTXSID7027833","24549-06-2","2-Ethyl-6-methylaniline","C9H13N",135.20622253418,"Cc1cccc(CC)c1N","InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3","JJVKJJNCIILLRP-UHFFFAOYSA-N",2.13580922604292,18.5766090551667,0.126103145849591,1.45390464540303e-05,-9.29643027463817]
["DTXSID7035305","56578-18-8","(E)-5-Decen-1-ol","C10H20O",156.265197753906,"CCCCC=CCCCCO","InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,11H,2-4,7-10H2,1H3/b6-5+","WYPQHXVMNVEVEB-AATRIKPKSA-N",null,10.3527523292979]
["DTXSID7042279","103-60-6","Phenoxyethyl isobutyrate","C12H16O3",208.253646850586,"CC(C)C(=O)OCCOc1ccccc1","InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3","MJTPMXWJHPOWGH-UHFFFAOYSA-N",3.25521619068491,0.48194964455935,0.0485298584338888,9.13895945279526e-07]
["DTXSID7043902","4559-86-8","1,1,3,3-Tetrabutylurea","C17H36N2O",284.480560302734,"CCCCN(CCCC)C(=O)N(CCCC)CCCC","InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3","SNDGLCYYBKJSOT-UHFFFAOYSA-N",3.53269160068319,0.00614381075051679,null,null,5.19353610178573]
["DTXSID7044425","3878-55-5","Monomethyl succinate","C5H8O4",132.114624023438,"COC(=O)CCC(O)=O","InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)","JDRMYOQETPMYQX-UHFFFAOYSA-N",1.01969615521322,113.275554207915]
["DTXSID7044631","26576-46-5","3-Oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide","C11H11N3O3",233.223342895508,"CC(=O)CC(=O)Nc1cc2NC(=O)Nc2cc1","InChI=1S/C11H11N3O3/c1-6(15)4-10(16)12-7-2-3-8-9(5-7)14-11(17)13-8/h2-3,5H,4H2,1H3,(H,12,16)(H2,13,14,17)","VEMDQCGHZNXORX-UHFFFAOYSA-N",0.336291627816381,null,0.0176526069341376]
["DTXSID7044847","1660-95-3","Tetraisopropyl methylenediphosphonate","C13H30O6P2",344.321228027344,"CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C","InChI=1S/C13H30O6P2/c1-10(2)16-20(14,17-11(3)4)9-21(15,18-12(5)6)19-13(7)8/h10-13H,9H2,1-8H3","ODTQUKVFOLFLIQ-UHFFFAOYSA-N",1.6462954919454,0.0315782135403389]
["DTXSID7047726","NOCAS_47726","trans-2-Ethoxy-5-(1-propenyl)phenol","C11H14O2",178.227661132813,"CC=Cc1ccc(OCC)c(O)c1","InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3","RADIRXJQODWKGQ-UHFFFAOYSA-N",2.77354402372178,0.339355813976118,0.00204306109212001,1.63929536560857e-05]
["DTXSID8020044","107-18-6","Allyl alcohol","C3H6O",58.0791397094727,"C=CCO","InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2","XXROGKLTLUQVRX-UHFFFAOYSA-N"]
["DTXSID8020838","55-80-1","3'-Methyl-4-dimethylaminoazobenzene","C15H17N3",239.315582275391,"Cc1cc(ccc1)N=Nc1ccc(cc1)N(C)C","InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3/b17-16+","LVTFSVIRYMXRSR-WUKNDPDISA-N",5.27835670406509,5.9262253518011e-05,null,null,12.1365884220254]
["DTXSID8020961","100-01-6","4-Nitroaniline","C6H6N2O2",138.124038696289,"Nc1ccc(cc1)[N+]([O-])=O","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","TYMLOMAKGOJONV-UHFFFAOYSA-N",1.11057118357105,0.19255611339266,0.0346543588297828,5.4838139707407e-07]
["DTXSID8021062","930-55-2","N-Nitrosopyrrolidine","C4H8N2O",100.119117736816,"O=NN1CCCC1","InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2","WNYADZVDBIBLJJ-UHFFFAOYSA-N",0.531992378345395,522.648992001308,0.147973537271316,0.00034858551106144]
["DTXSID8022325","2971-36-0","2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane","C14H11Cl3O2",317.594940185547,"Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl","InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H","IUGDILGOLSSKNE-UHFFFAOYSA-N",2.57066364514729,6.03355945998426e-06,0.000329035468697796,1.80970337387874e-09,9.10988153449693]
["DTXSID8027585","5026-74-4","4-(Diglycidylamino)phenyl glycidyl ether","C15H19NO4",277.315673828125,"C(C1CO1)N(CC1CO1)c1ccc(cc1)OCC1CO1","InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2","AHIPJALLQVEEQF-UHFFFAOYSA-N",0.265481635344616,null,0.0423199303450613,null,12.8121322909722]
["DTXSID8027959","29911-28-2","1-(2-Butoxy-1-methylethoxy)propan-2-ol","C10H22O3",190.279876708984,"CCCCOCC(C)OCC(C)O","InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3","CUVLMZNMSPJDON-UHFFFAOYSA-N",1.50877261883758,14.9147962202831]
["DTXSID8029072","102268-15-5","5-Ethyl-2,3-pyridinedicarboxylic acid","C9H9NO4",195.172058105469,"CCc1cc(c([n]c1)C(O)=O)C(O)=O","InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)","MTAVBTGOXNGCJR-UHFFFAOYSA-N",0.13917991031885,1.08285476257358,null,null,5.07957878820847]
["DTXSID8040721","92-68-2","4-Cyclohexylcyclohexanone","C12H20O",180.286605834961,"O=C1CCC(CC1)C1CCCCC1","InChI=1S/C12H20O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-11H,1-9H2","JLYNSPSTPQAEAX-UHFFFAOYSA-N",null,0.228442728105501]
["DTXSID8042137","28730-17-8","Methfuroxam","C14H15NO2",229.274398803711,"Cc1c(C(=O)Nc2ccccc2)c(C)oc1C","InChI=1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)","ZWJNEYVWPYIKMB-UHFFFAOYSA-N",2.67795162766275,0.0015239077083618,0.000294145357492519,5.11304880036328e-07,6.6751117087733]
["DTXSID8044389","56539-66-3","3-Methoxy-3-methylbutan-1-ol","C6H14O2",118.174163818359,"COC(C)(C)CCO","InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3","MFKRHJVUCZRDTF-UHFFFAOYSA-N",null,4366.17333321562]
["DTXSID8044915","32329-20-7","3-Methyl-3,4-dihydro-2H-1,4-benzoxazine","C9H11NO",149.189743041992,"CC1COc2ccccc2N1","InChI=1S/C9H11NO/c1-7-6-11-9-5-3-2-4-8(9)10-7/h2-5,7,10H,6H2,1H3","BSDVKBWLRCKPFB-UHFFFAOYSA-N",1.64205706070443,3.58187475907794,0.0884139199588763,3.99827830787021e-06,-0.715974181105579]
["DTXSID9020241","404-86-4","Capsaicin","C18H27NO3",305.411895751953,"COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O","InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-","YKPUWZUDDOIDPM-VURMDHGXSA-N",2.97762563166458,8.97052007739262e-06,0.00241640882449249,4.04141919035503e-10,5.76320095565061]
["DTXSID9020663","56-81-5","Glycerol","C3H8O3",92.0938186645508,"OC(CO)CO","InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2","PEDCQBHIVMGVHV-UHFFFAOYSA-N",null,345.556866056357]
["DTXSID9021182","55268-74-1","Praziquantel","C19H24N2O2",312.406066894531,"O=C(C1CCCCC1)N1CC2c3ccccc3CCN2C(=O)C1","InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2","FSVJFNAIGNNGKK-UHFFFAOYSA-N",2.1615315527977,5.17784452177813e-07,0.00792782299210642,6.44582233237914e-12]
["DTXSID9021398","137-17-7","2,4,5-Trimethylaniline","C9H13N",135.20622253418,"Cc1cc(N)c(C)cc1C","InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3","BMIPMKQAAJKBKP-UHFFFAOYSA-N",1.99026519387226,9.37748407714428,0.0934128604680687,9.90775064451987e-06,6.34199385436385]
["DTXSID9022736","22232-54-8","Carbimazole","C7H10N2O2S",186.231506347656,"CN1C=CN(C1=S)C(=O)OCC","InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3","CFOYWRHIYXMDOT-UHFFFAOYSA-N",0.864055352995843,0.0849341700957459,0.202650994668685,4.13634712676576e-08]
["DTXSID9023041","25451-15-4","Felbamate","C11H14N2O4",238.239868164063,"NC(=O)OCC(COC(N)=O)c1ccccc1","InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)","WKGXYQFOCVYPAC-UHFFFAOYSA-N",0.653081918285669,1.33172792398402,0.0120382873870001,1.09177732319415e-05]
["DTXSID9024015","2050-47-7","4,4'-Dibromodiphenyl ether","C12H8Br2O",327.999328613281,"Brc1ccc(cc1)Oc1ccc(Br)cc1","InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H","YAWIAFUBXXPJMQ-UHFFFAOYSA-N",5.80606935161986,0.00160840927548545,null,null,5.12155792509508]
["DTXSID9024063","576-26-1","2,6-Dimethylphenol","C8H10O",122.164405822754,"Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","NXXYKOUNUYWIHA-UHFFFAOYSA-N",1.8455987576342,156.589852250082,0.404558182615862,3.82019719826962e-05,5.48820593188664]
["DTXSID9024986","80-07-9","4,4'-Dichlorodiphenyl sulfone","C12H8Cl2O2S",287.161712646484,"O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H","GPAPPPVRLPGFEQ-UHFFFAOYSA-N",3.91894336714274,0.000197799261062259,null,null,5.41512666951704]
["DTXSID9027314","815-17-8","3,3-Dimethyl-2-oxobutyric acid","C6H10O3",130.141799926758,"CC(C)(C)C(=O)C(O)=O","InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)","IAWVHZJZHDSEOC-UHFFFAOYSA-N",0.234805008798024]
["DTXSID9027520","3089-11-0","N,N,N',N',N'',N''-Hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine","C15H30N6O6",390.435302734375,"COCN(COC)c1[n]c([n]c([n]1)N(COC)COC)N(COC)COC","InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3","BNCADMBVWNPPIZ-UHFFFAOYSA-N",1.34911942544518,1.51014256879884e-05,0.221077728872084,6.7414951385221e-12,4.51673661933694]
["DTXSID9029649","1477-55-0","1,3-Benzenedimethanamine","C8H12N2",136.194274902344,"NCc1cc(CN)ccc1","InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2","FDLQZKYLHJJBHD-UHFFFAOYSA-N",1.52545949013855,3.3633044065462,null,null,5.22037574380968]
["DTXSID9035753","52304-36-6","Ethyl 3-(N-butylacetamido)propionate","C11H21NO3",215.289337158203,"CC(=O)N(CCCC)CCC(=O)OCC","InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3","VZRKEAFHFMSHCD-UHFFFAOYSA-N",1.40462348833169,0.13929319267663]
["DTXSID9040718","6358-64-1","2,5-Dimethoxy-4-chloroaniline","C8H10ClNO2",187.623504638672,"COc1cc(Cl)c(cc1N)OC","InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3","YGUFQYGSBVXPMC-UHFFFAOYSA-N",1.61409340270375,null,0.00756834812746226,null,0.827963523319251]
["DTXSID9041362","1777-82-8","2,4-Dichlorobenzyl alcohol","C7H6Cl2O",177.027938842773,"OCc1ccc(Cl)cc1Cl","InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2","DBHODFSFBXJZNY-UHFFFAOYSA-N",1.96437793159127,2.20378523275807,0.0519691979703326,4.18491891647098e-06,6.5929658568347]
["DTXSID9041366","119-27-7","2,4-Dinitroanisole","C7H6N2O5",198.132934570313,"COc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O","InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3","CVYZVNVPQRKDLW-UHFFFAOYSA-N",1.87490468505793,0.0296512725582898,0.00530926371368456,5.51170388581824e-07,5.35009499918316]
["DTXSID9044617","2338-76-3","[3-(Trifluoromethyl)phenyl]acetonitrile","C9H6F3N",185.145858764648,"N#CCc1cc(ccc1)C(F)(F)F","InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2","JOIYKSLWXLFGGR-UHFFFAOYSA-N",2.44853521047647,73.5585179931376,0.00118128486080814,0.00614569943800291]
["DTXSID9044744","931-36-2","2-Ethyl-4-methyl-1H-imidazole","C6H10N2",110.156997680664,"Cc1c[nH]c(CC)[n]1","InChI=1S/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)","ULKLGIFJWFIQFF-UHFFFAOYSA-N",1.94675698256511,78.3388498531322,null,null,7.39022879108113]
["DTXSID9044821","5232-99-5","Ethyl 2-cyano-3,3-diphenylacrylate","C18H15NO2",277.317199707031,"CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1","InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3","IAJNXBNRYMEYAZ-UHFFFAOYSA-N",4.04115960572267,0.000301871124487795,1.55057097235321e-05,1.9213796795172e-06,4.9494930248848]
["DTXSID9046998","998-40-3","Tributylphosphine","C12H27P",202.316543579102,"CCCCP(CCCC)CCCC","InChI=1S/C12H27P/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","TUQOTMZNTHZOKS-UHFFFAOYSA-N",null,0.0467395619912109]
["DTXSID9047251","145742-28-5","CP-122721","C20H23F3N2O2",380.404022216797,"COc1ccc(cc1CNC1CCCNC1c1ccccc1)OC(F)(F)F","InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3","ZIWFCOIGUNPHPM-UHFFFAOYSA-N",3.68078013733483,4.24858612224944e-05]
["DTXSID9048192","15499-27-1","4-Butylchlorobenzene","C10H13Cl",168.663223266602,"CCCCc1ccc(Cl)cc1","InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3","SKNUPXIXICTRJE-UHFFFAOYSA-N",5.65047085925409,14.3114369994685,0.000106780836101608,0.0132273606889408]

{"sheet":"Table S2","index":2,"n_rows":201,"n_cols":18,"rows_kept":201,"cut":false,"hidden":false,"merged":[]}
["dtxsid","logkow_opera","ad_logkow","sim_index_logkow","conf_index_logkow","logvp_opera","ad_vp","sim_index_vp","conf_index_vp","logws_opera","ad_ws","sim_index_ws","conf_index_ws","loghlc_opera","ad_hlc","sim_index_hlc","conf_index_hlc","logp_dashboard_link"]
["DTXSID0021626",2.523017984787,1,0.755325768561979,0.746616372626177,-1.73412261135061,1,0.800979279428226,0.6238115090402,-1.50191062410036,1,0.615092350941446,0.656666113642526,-6.19391439826967,1,0.812368094040303,0.700639821576989,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0021626#logp"]
["DTXSID0021759",0.84320997522831,1,0.89470420038729,0.776066826021245,1.02155882135122,1,0.901313545951778,0.778761576522957,0.176444822601748,1,0.886185748930881,0.754562548940981,-4.98697031393767,1,0.955310378518803,0.907442257601154,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0021759#logp"]
["DTXSID0021834",2.04885636690109,1,0.880964022002581,0.860908583389031,-3.16639545604719,1,0.823907227199463,0.344963836300566,-1.13472077828196,1,0.846716099740864,0.688839556477155,-8.89766593369384,1,0.846012597195017,0.484381157227365,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0021834#logp"]
["DTXSID0022191",0.795745972955817,1,0.521614816269745,0.684435094063706,-1.10401922235964,1,0.536790545921224,0.732218274828875,-0.874913593093828,1,0.703176328795322,0.680675176973716,-4.45771905453217,1,0.355571829804215,0.381474590571361,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0022191#logp"]
["DTXSID0023113",1.23938434248547,1,0.840245280810274,0.847836441889256,-1.46005660559797,1,0.844230585586269,0.527836393639055,-1.02742487195526,1,0.589217653461825,0.615920373889213,-6.44766941528551,1,0.875119635344106,0.482752174045744,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0023113#logp"]
["DTXSID0023377",2.959734988812,1,0.507817782697397,0.703783854386198,-9.55349876383294,1,0.374953055097549,0.210121119633844,-3.50626138076519,1,0.572333769873219,0.456658217274887,-7.02564717858674,1,0.33813531392014,0.700425546411499,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0023377#logp"]
["DTXSID0024761",1.91947350868894,1,0.864460676812531,0.915968866448333,-1.04396768590124,1,0.882777710058657,0.690198915836472,-1.48449451056936,1,0.934721522392546,0.747141964272217,-6.16909682135868,1,0.846039889354523,0.627370079133257,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0024761#logp"]
["DTXSID0025571",0.9607839143771,1,0.707669727627703,0.738408107613602,-3.55874343091461,1,0.545583784843685,0.402643815881225,0.232614561898057,1,0.816075340960492,0.640502117199516,-6.77904036477121,1,0.36770602501558,0.575412267809223,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0025571#logp"]
["DTXSID0027301",-0.363826399866723,1,0.533735109276012,0.797919843273723,-0.722859716446628,0,0.471704619618145,0.594989215883047,0.560912654022147,1,0.577733212538961,0.763937762362403,-6.84267622142352,1,0.410294364922055,0.335148544202563,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0027301#logp"]
["DTXSID0027438",1.4286178057556,1,0.559400962608771,0.553326411585805,-1.18612247442921,1,0.52350098922681,0.557573889838401,-1.37645779526446,1,0.81989987580749,0.707298395911231,-6.20939231401829,1,0.476119697074028,0.495164541272673,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0027438#logp"]
["DTXSID0034300",1.19605477337063,1,0.488175847942925,0.736599354597907,-4.03787944257003,1,0.470524504701759,0.446106613723711,-1.15096815752907,1,0.810380872570339,0.526060884920005,-8.46069219525248,1,0.457155729664605,0.472266594411634,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0034300#logp"]
["DTXSID0040127",0.681402721716358,1,0.505411824453089,0.599274003500698,-3.08384884736549,1,0.418894343715322,0.677110120047896,-0.513780386937145,1,0.550121853976815,0.545071017643568,-7.33323601654652,1,0.284941279711255,0.404611043819151,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0040127#logp"]
["DTXSID0041359",2.45964501186246,1,0.53693585163775,0.847985178406249,-1.64964225109672,1,0.645362248407641,0.679916429811565,-2.95260535536761,1,0.848720809081185,0.746541007614416,-6.01311931860933,1,0.535441034880074,0.604848882795513,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0041359#logp"]
["DTXSID0041436",0.950480479947406,1,0.881764587563667,0.727244521080589,0.974201520817677,1,0.904839690882332,0.79687913679581,-0.161468231477333,1,0.881642202371077,0.756675065268906,-4.82357902842929,1,0.938372347827814,0.911438855256746,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0041436#logp"]
["DTXSID0041517",0.0516352055579742,1,0.559339772558309,0.665789528931775,-1.11057681202288,1,0.549865384944006,0.443474188250139,0.592369150797318,1,0.588699816170733,0.63820153944289,-6.47492433091365,0,0.276043327432289,0.363155527581918,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0041517#logp"]
["DTXSID0042117",2.42420108618986,1,0.445232880011707,0.414401095160428,-4.90016310189836,1,0.402814010763249,0.646215645676282,-2.79286989860443,1,0.79943388144492,0.516415152921709,-9.01808121322943,1,0.406010362072955,0.399924274909058,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0042117#logp"]
["DTXSID0042454",5.0521638780982,1,0.533932165452859,0.497282523510591,-7.44867770734544,1,0.323884147015666,0.363198256620675,-3.63044019459607,1,0.431959884536227,0.548233112387895,-8.73854143808406,0,0.154113874627198,0.302582919881762,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID0042454#logp"]
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["DTXSID1027978",3.1194670929269,1,0.3801565115966,0.683385838435854,-8.59983673829111,1,0.28292957440863,0.363521884668834,-4.3572586756033,1,0.456386944156554,0.659936868871621,-9.32065220681751,0,0.183119490007507,0.37502870215609,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID1027978#logp"]
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["DTXSID1041261",0.748914780813524,1,0.563284255896013,0.699893804569998,-0.13199624242822,1,0.55288618463585,0.670948610122142,0.370889848138487,1,0.608467207195527,0.770646062351966,-6.22956114589297,1,0.624691395760437,0.684958922917114,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID1041261#logp"]
["DTXSID1044809",3.08807180689879,1,0.649603114020548,0.773369514358741,-0.940524450871096,1,0.677370185933532,0.717936866915193,-2.30470000453469,1,0.749202784869801,0.802487466157291,-5.18725008478342,1,0.728415097938069,0.525765259974803,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID1044809#logp"]
["DTXSID1044851",2.15464881464087,1,0.681013135374505,0.800082286167298,-5.2392220187218,1,0.561948985242281,0.311943394255618,-1.09490496709151,1,0.530191783637545,0.604202903983124,-9.58286367121839,1,0.388564735463099,0.365607582408665,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID1044851#logp"]
["DTXSID1044930",0.632650709792532,1,0.544413299174978,0.861061662853245,-3.61844591077798,1,0.40280694421951,0.461339451645531,-1.45320718846518,1,0.515663002049881,0.623989445169886,-8.76948644838055,0,0.100802598240027,0.330842402552008,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID1044930#logp"]
["DTXSID1047443",1.88459199748763,1,0.763371270028753,0.870033968143375,-1.74435384793882,1,0.677059228438868,0.612058185125597,-1.47804371660232,1,0.617655939763622,0.600082218910461,-6.58089071308526,1,0.759563302994715,0.532881558611964,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID1047443#logp"]
["DTXSID1047447",0.617981558401049,1,0.511540052035643,0.651160490518081,-6.81845287603244,1,0.350966763128617,0.335861170943809,-1.99218944881002,1,0.579488577799465,0.506818317114884,-7.25435008878998,1,0.291711739340511,0.580366552881783,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID1047447#logp"]
["DTXSID2020210",1.03831973878001,1,0.5980097165832,0.739997432999698,-3.06064779371534,1,0.449583183112821,0.413236322304309,-0.181125617314152,1,0.61093914235542,0.57346605413765,-5.3144429304532,1,0.490552014433353,0.603784827510367,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2020210#logp"]
["DTXSID2020428",0.839409989418294,1,0.863863961421263,0.663676642460079,-0.686493941551733,1,0.840275786046418,0.723590481083476,0.841066338798235,1,0.831492866815401,0.764743461854478,-8.04015557227029,1,0.815576741893834,0.706145078333716,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2020428#logp"]
["DTXSID2020474",1.37488500053934,1,0.669914522681799,0.805188682957532,-2.83146424300948,1,0.640634876360874,0.72566964987101,-1.98991907681879,1,0.681270826111238,0.724440065412402,-7.46937081565786,1,0.478859722109208,0.431974434535529,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2020474#logp"]
["DTXSID2020890",-0.450300010591962,1,0.533073789880342,0.709661458695567,-5.51979135065674,1,0.409635717226943,0.33942325860826,-2.36358965919045,1,0.925794611444394,0.785879494538658,-8.82298567356138,0,0.205200777278601,0.373428297191761,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2020890#logp"]
["DTXSID2020923",1.28433504635221,1,0.582110738380114,0.737218593043579,-5.94350218757406,1,0.488744999380623,0.384984128236507,-2.80531592504234,1,0.506875022556077,0.503583977302424,-8.98740660815364,1,0.278469098756844,0.332241682052083,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2020923#logp"]
["DTXSID2021866",3.9285060688574,1,0.543314789475878,0.807616866911943,-2.97637637694596,1,0.69003772092077,0.64859808963358,-3.13995862014205,1,0.743072718991209,0.694011824691884,-6.9969499681064,1,0.342181831264094,0.42806767763644,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2021866#logp"]
["DTXSID2024458",3.69725436169924,1,0.756440010717001,0.905499203746233,-8.58802087465986,1,0.344752394048014,0.360589735915213,-4.91229864616099,1,0.780532344330286,0.485883460652536,-7.12160197301325,1,0.472394808180597,0.708131928717491,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2024458#logp"]
["DTXSID2024799",2.84222595072917,1,0.595145871399692,0.753871869176578,-1.21699975382127,1,0.54520714936114,0.605680281409826,-3.45497061608953,1,0.671284831804331,0.721498922644865,-3.69287222916107,1,0.297146051804851,0.448507780113301,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2024799#logp"]
["DTXSID2025842",1.11898214735368,1,0.509257037986256,0.84419528205768,-4.26784706875181,1,0.411061840956648,0.401341546876254,-1.423417809594,1,0.375765181588149,0.608640000764488,-10.7620866830255,0,0.106192082482014,0.274972579922493,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2025842#logp"]
["DTXSID2025925",1.6533494427787,1,0.612217344705164,0.762663384186451,-3.37553854962144,1,0.485649614887777,0.413507379696502,-2.46826718652663,1,0.618814267021953,0.535885721832223,-8.45231508335362,1,0.446216216284543,0.471439038845256,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2025925#logp"]
["DTXSID2025977",0.565410772286061,1,0.554206611536167,0.586820950875344,-2.71291790493031,1,0.43846223264946,0.388021655058985,-0.668996648067303,1,0.592994821779433,0.43900012136231,-6.25118779265723,1,0.515785250524307,0.719084107051719,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2025977#logp"]
["DTXSID2026523",0.527752552570072,0,0.262723292947714,0.779083750425453,-1.8473986471618,0,0.184677525421221,0.434804498751015,-1.23942461776944,1,0.859342328116656,0.696060154127271,-5.25154220580241,0,0.145186384871312,0.499071387361726,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2026523#logp"]
["DTXSID2027620",1.79712884808823,1,0.544677795904399,0.786660950773006,-8.4111765883947,1,0.363280323648707,0.359523751902381,-2.04249886211361,1,0.549239322270053,0.587991846522699,-9.10201496014067,0,0.228975892676519,0.357257744378562,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2027620#logp"]
["DTXSID2027830",0.82955588267574,1,0.543000112372878,0.472907872919323,-2.94513079587645,1,0.548692802264149,0.436958655370661,-2.16438009430711,1,0.578458142757189,0.568158495302968,-7.42229484067482,1,0.412880572434801,0.440881378743268,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2027830#logp"]
["DTXSID2034338",1.78752977535376,1,0.803181495745841,0.566577760755893,-6.51547037868353,1,0.798663532666762,0.554211329504391,-2.50769792679497,1,0.855881803790155,0.662531697280965,-10.3421229209607,1,0.74966698096704,0.237820292158008,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2034338#logp"]
["DTXSID2041545",1.41447921222953,1,0.603560516573442,0.741845543028107,-5.61525954275445,1,0.540912074659304,0.342936659458886,-1.94557164507689,1,0.596513986733728,0.580827224215244,-8.58055841963495,1,0.456450832921455,0.410133225296225,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID2041545#logp"]
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["DTXSID4020294",1.70153603053173,1,0.62827384819544,0.71758839214052,-6.08411690787407,1,0.543949630230896,0.432400628236614,-3.10597866005229,1,0.685970850812005,0.661224117278171,-8.98012271239032,0,0.199486665891007,0.370514037541393,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4020294#logp"]
["DTXSID4020458",4.78294277732232,1,0.796174170783127,0.644126352041415,-4.52210564184164,1,0.804407877282997,0.62194286925597,-5.50352228626951,1,0.823850680880995,0.807424972795303,-5.78396608983165,1,0.777755378365348,0.546847350589264,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4020458#logp"]
["DTXSID4020539",2.76898512775247,1,0.652703028487137,0.73339266460798,-3.70305542903744,1,0.618446955042341,0.615071878033785,-3.3291253843518,1,0.799546878237269,0.447062542792511,-4.9556842320377,1,0.501748785382055,0.769265268285233,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4020539#logp"]
["DTXSID4020612",1.23240889349915,1,0.532876787427434,0.806901524927738,-7.20194124857048,1,0.356152612335391,0.599603815365759,-2.61916196189458,1,0.558432704283961,0.623417829385354,-9.21261557349918,1,0.252530907352255,0.404833809291301,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4020612#logp"]
["DTXSID4021395",5.25394496960386,1,0.899442077523804,0.808420708197167,-4.28154188951245,1,0.921692211743317,0.861877500339189,-6.35069784076028,1,0.879714676674825,0.717724422700708,-4.24158491891055,0,0.738969694762933,0.240595688579835,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4021395#logp"]
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["DTXSID4021848",2.42083701043675,1,0.702735885791853,0.824989881623159,-1.43286993615832,1,0.631203925662859,0.671521126923377,-1.20168991614357,1,0.664874811860435,0.443021966702278,-5.30160101527807,1,0.714880044222091,0.746458402635238,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4021848#logp"]
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["DTXSID4024062",2.31843093096188,1,0.943826303788486,0.910387840812322,-1.19362092092076,1,0.920439432065834,0.744304754749394,-1.3927377168911,1,0.935087299165472,0.888591775347157,-6.14298505900727,1,0.984488410454943,0.80279962323486,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4024062#logp"]
["DTXSID4027236",1.88683208484049,1,0.692193228855926,0.791040430178283,-3.45913395656989,1,0.833690617355883,0.647403463530162,-3.03538522349638,1,0.822693594652319,0.770975303310047,-6.99846002630856,1,0.769995346579131,0.50593718747782,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4027236#logp"]
["DTXSID4027361",1.44396771361082,1,0.479401981877138,0.466223573795095,-6.16619308827457,1,0.404347502288121,0.294205538626333,-0.480115340097987,1,0.558347815208336,0.645256183514042,-7.93793943779052,1,0.242920688155432,0.359230285092979,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4027361#logp"]
["DTXSID4031980",3.30933552997688,1,0.58814760010571,0.443483070801639,-9.37923745473122,1,0.282646667256445,0.406842106890937,-3.19187719258419,1,0.381816602968325,0.536380695653903,-7.32615521187301,0,0.204947753666011,0.411445833974657,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4031980#logp"]
["DTXSID4038926",2.3377456254934,1,0.522880876035168,0.822671390629053,-5.58274621341099,1,0.499854165942582,0.456769677604026,-4.14986917853435,1,0.570696606014861,0.559465471178285,-7.22683021050875,1,0.388047742834959,0.415228412395754,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4038926#logp"]
["DTXSID4040002",2.37118542035634,1,0.68038236325712,0.589591628232027,-6.13987298671086,1,0.512513189294722,0.393228340196483,-1.96515738985846,1,0.536308642870309,0.543514576514226,-8.47944256228153,1,0.310121719553457,0.413110491337168,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4040002#logp"]
["DTXSID4041280",0.892493984447699,1,0.563676799014293,0.615436716812388,-2.50113679970131,1,0.48513294036347,0.502800462290962,-0.471050393933563,1,0.490919588004208,0.609842132122956,-5.73425882723679,1,0.315217105971937,0.661831078616601,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4041280#logp"]
["DTXSID4041361",2.63185418576144,1,0.653043485193606,0.733051495137911,-5.227550417336,1,0.64422242940881,0.493739280724654,-3.86042532478428,1,0.621332916553363,0.466435277205651,-6.98092019611879,1,0.586611724705361,0.41631616385995,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4041361#logp"]
["DTXSID4041494",5.05113929409513,1,0.78160322963582,0.567334884609465,-7.74416293058411,1,0.761814889727121,0.363238408418625,-6.6447595693272,1,0.781613372182973,0.510631223835998,-6.71854077474937,0,0.737659953993209,0.346381092951254,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4041494#logp"]
["DTXSID4041573",0.511687697241976,1,0.495642433929512,0.662782275949796,-2.51134276975965,1,0.478158344991386,0.468295605435972,-0.335802745399576,1,0.618032092234331,0.636705651665952,-8.56915192529328,1,0.381420987309017,0.464670824017496,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4041573#logp"]
["DTXSID4041656",3.03571778029461,1,0.550047147301515,0.613852703185152,-5.57870388228347,1,0.454555284424172,0.402139343017346,-0.652381741978155,1,0.458486008348975,0.514106627368001,-9.15294047960707,0,0.104511844683412,0.43103259855293,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4041656#logp"]
["DTXSID4042208",2.39168468709299,1,0.597554896735989,0.733686612160622,-5.66470369512468,1,0.522419649038842,0.503783103960761,-2.77466559019119,1,0.466504563654148,0.560241804626766,-9.57254597821254,1,0.335856031711411,0.348657151018678,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID4042208#logp"]
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["DTXSID5027069",1.26334946593379,1,0.926654991705879,0.883269452060617,0.553834634480575,1,0.912013524932791,0.789954649030841,-0.467574625832419,1,0.915003817165743,0.948919294837031,-4.85287179169162,1,0.956514446538385,0.982019291971832,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID5027069#logp"]
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["DTXSID5035163",1.95963078804438,1,0.576738061914845,0.767436105130926,-1.87462216327973,1,0.431713802759343,0.521336998799642,-1.93610073284103,1,0.627840414476774,0.629062863432611,-6.03190626630691,1,0.523571206793931,0.499580610078628,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID5035163#logp"]
["DTXSID5037579",2.79188358128005,1,0.559474629076212,0.785559990990786,-6.10793086244479,1,0.403723952320493,0.38289674367908,-4.64495723627639,1,0.780226638763078,0.439726748816504,-7.67922494848854,1,0.310822705874628,0.39341755962038,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID5037579#logp"]
["DTXSID5044445",3.98364261955157,1,0.533061380223023,0.690675272580595,-0.791687816408929,1,0.608015055832288,0.5353848716248,-3.62735660419043,1,0.741170326619203,0.715703488716525,-2.94605823855013,1,0.747024952696285,0.929531225630072,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID5044445#logp"]
["DTXSID5044522",1.88547139918157,1,0.454862259932146,0.637581285375779,-0.593632413149919,1,0.481212069083728,0.506270160055071,-0.605661774482657,1,0.817006065632444,0.703821261975542,-4.72120413756024,1,0.586227343379633,0.428591435405638,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID5044522#logp"]
["DTXSID5044786",4.16534645010766,1,0.525067753727853,0.696847890878848,-6.81319372289086,1,0.496587348675559,0.563604442339946,-3.58254044929501,1,0.522356538262768,0.3666903969812,-6.99453012740435,0,0.284046876354133,0.373295404301495,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID5044786#logp"]
["DTXSID5048211",2.44539836022517,1,0.822429104141719,0.742750680092418,-1.63682200794383,1,0.738370987026772,0.571048916687191,-2.17472088222387,1,0.67005895426505,0.80395940264305,-3.94383387737116,1,0.584430318905155,0.496958568515117,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID5048211#logp"]
["DTXSID6021793",2.88170552305475,1,0.859556573815101,0.554923307376773,-3.58299738872862,1,0.85786341277862,0.662284896180545,-2.22673435678471,1,0.843442603348251,0.838058835935624,-7.18711036910669,1,0.917241861806802,0.688917356186641,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6021793#logp"]
["DTXSID6021872",1.37815794407198,1,0.911623265516681,0.863113809630704,-0.708882424011511,1,0.88389263882046,0.708759056130282,-0.736990001817779,1,0.891259986027688,0.683626842603114,-5.72340955953885,1,0.952377237341342,0.951670118704691,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6021872#logp"]
["DTXSID6024206",3.14735052417159,1,0.810973926806063,0.688908282890595,-2.27635174649917,1,0.819765918619938,0.554714501494868,-2.412232992639,1,0.886041026850328,0.672084631130939,-5.88246409146429,1,0.79457380134858,0.377429810562791,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6024206#logp"]
["DTXSID6024911",3.4947267441217,1,0.594845430019746,0.789774013227068,-1.16909529304066,1,0.58702007616268,0.656331561207235,-2.80126735650999,1,0.683353000237346,0.740301214555091,-3.31947127552786,1,0.660815060339767,0.664925717713131,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6024911#logp"]
["DTXSID6026084",3.10816286237138,0,0.310557419414912,0.685768513928044,-8.99380832660567,0,0.267976008035813,0.380634291187633,-5.04815615270934,1,0.447156162877907,0.421620670591205,-4.34519205007803,0,0.217152409395176,0.604957569853866,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6026084#logp"]
["DTXSID6026955",0.890227970992777,1,0.584588961327707,0.669839108304802,-5.3708456037188,1,0.449432022265272,0.474829031324233,-2.57041757632854,1,0.529132537925631,0.540471198606102,-9.44348223397444,1,0.289192992076845,0.393520229015838,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6026955#logp"]
["DTXSID6029202",2.55105165845059,1,0.62051619644087,0.776221285401682,-5.73317575310158,1,0.470513839835479,0.468870318690797,-3.36399444295966,1,0.558076821456232,0.466140309109069,-7.50584894368245,1,0.359388254900762,0.432701516435082,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6029202#logp"]
["DTXSID6032514",1.1404328302203,1,0.614159186429971,0.631834707714861,-1.28428585902795,1,0.579558293378078,0.550400525379418,-2.33512680934975,1,0.671418888270892,0.543735906398996,-6.26709320442661,1,0.548884348151528,0.755021681317825,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6032514#logp"]
["DTXSID6041185",2.32568372708313,1,0.601631033256769,0.665924066799227,-2.11552609428263,1,0.573263128273039,0.502230815243895,-3.31213942404772,1,0.679627598812408,0.591659672929495,-3.61269170088008,1,0.52038293327305,0.964259183146092,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6041185#logp"]
["DTXSID6041638",1.95513571493005,1,0.867159483151381,0.834185021230689,-1.53869060060604,1,0.906396939673643,0.690514427768169,-1.19480890723385,1,0.828461705051558,0.646269195820553,-6.36133864395776,1,0.894217316859829,0.676491870173123,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6041638#logp"]
["DTXSID6042521",0.349097182393101,1,0.629922311379639,0.863306987069549,-6.10342734144681,1,0.362666975599268,0.532109127812728,-2.41541237879162,1,0.760960665416371,0.734617241042628,-8.81653379044335,0,0.173265842522722,0.330373860068637,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6042521#logp"]
["DTXSID6044563",2.01652841053024,1,0.593295732084552,0.827523639041553,-7.01446793147262,1,0.445375468076171,0.33787971170711,-4.18969769994119,1,0.431930154208743,0.734927312359828,-5.22008426459146,1,0.421869696605607,0.619125868016982,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6044563#logp"]
["DTXSID6044690",4.35985583575357,1,0.638765029371937,0.608494072235844,-4.85198481613892,1,0.503099980005241,0.578280825452011,-5.21698537705445,1,0.486754153403702,0.525865040317444,-5.69973576838204,1,0.428588321879255,0.501875941269219,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6044690#logp"]
["DTXSID6044725",0.878100569819577,1,0.622456925049382,0.741534892304843,-0.849064974725893,1,0.6992651079065,0.484785502435284,0.317031087600003,1,0.679295666108693,0.663691265058806,-6.08027709179302,1,0.532908743171213,0.760894182693107,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6044725#logp"]
["DTXSID6044939",4.38744276246223,1,0.486860777497241,0.824679248848118,-1.88188850840945,1,0.389185550361947,0.526030146662195,-4.32150452387578,1,0.491203561205359,0.368556747275361,-3.83667650085412,1,0.4997113196123,0.488158760457173,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6044939#logp"]
["DTXSID6047606",2.98362900246374,1,0.698289092362541,0.646963852424511,-1.6532886373635,1,0.743028271522931,0.575240316506943,-2.80506193904083,1,0.749448336671852,0.585149457951662,-4.30845758235513,1,0.502067416878239,0.45776705539513,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6047606#logp"]
["DTXSID6048200",2.63163611071363,1,0.663393848227622,0.705906161352721,-3.05288681475453,1,0.740802116949936,0.64783668594679,-2.56623928615039,1,0.79971634335766,0.578307321125354,-6.61820804670213,1,0.512146494285911,0.67440739946026,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID6048200#logp"]
["DTXSID7020427",1.90132515722463,1,0.694401352642732,0.756101543746389,-3.10921957446076,0,0.625006442684728,0.658252625777735,-2.64148157994348,1,0.488984763849636,0.609481135087288,-6.86992825685114,1,0.318773205440057,0.464051539159251,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID7020427#logp"]
["DTXSID7020762",0.258353709697723,1,0.824473452119752,0.696966479826786,1.36877883185627,1,0.88653075890703,0.752372344897993,0.975870381413939,1,0.867299820040039,0.658014510628877,-5.11594213224182,1,0.926866199157983,0.949649735726969,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID7020762#logp"]
["DTXSID7021106",4.95962337168745,1,0.794464842083761,0.652110622447567,-3.66769861465166,1,0.763006525768129,0.414467845766131,-4.25836613505138,1,0.831365227684876,0.708192855243514,-7.36177791471769,1,0.75669543942015,0.375325220579566,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID7021106#logp"]
["DTXSID7021314",4.11479715566014,1,0.413768751612483,0.600820911290947,-7.16114357657869,0,0.331299762962853,0.416013522717063,-4.87687992321777,1,0.394704537903613,0.58261158212867,-7.38857690741736,1,0.231777673797078,0.489107936151144,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID7021314#logp"]
["DTXSID7021940",2.99008935482582,1,0.85264600452224,0.837071371724685,-1.17004507800839,1,0.86803831757284,0.883518596135431,-2.35025044156305,1,0.907467357418853,0.852505071447662,-4.52260416742451,1,0.876232780973902,0.699019666559713,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID7021940#logp"]
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["DTXSID8021062",0.0915857909686983,1,0.821866873226258,0.569520299784887,-0.438736614970724,1,0.839398401837968,0.403362069175981,0.453608224372002,1,0.868738402369685,0.539615387596078,-4.93307801089784,1,0.627028412251062,0.405916155704592,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID8021062#logp"]
["DTXSID8022325",4.62127335924816,1,0.499249139893381,0.620982600642644,-8.44284623489157,1,0.502243680095069,0.308349574758611,-3.7097597435411,1,0.415381439532133,0.628287959448617,-7.17719782929605,1,0.243793804222216,0.472596354235669,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID8022325#logp"]
["DTXSID8027585",1.48310845302538,1,0.571204212953308,0.686274617318803,-6.01729943609255,1,0.428848490021918,0.40994302167866,-1.29143417853607,1,0.502960428109399,0.519824809723797,-5.23421312003489,1,0.37392034154891,0.452698487375301,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID8027585#logp"]
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["DTXSID8029072",1.31532537914016,1,0.617869313051888,0.640844048189818,-6.73507238925992,1,0.468599096294827,0.387931245669765,-1.90319620001016,1,0.588654384508367,0.614322074249352,-9.23642969258386,1,0.256018483254865,0.400404610829004,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID8029072#logp"]
["DTXSID8040721",3.66664723018871,1,0.618220443525648,0.757407765704717,-1.03630877186823,1,0.500997385918579,0.640973282475912,-3.1834801925439,1,0.69653839559277,0.74822039852673,-3.60059162043647,1,0.560480661116975,0.67479025010428,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID8040721#logp"]
["DTXSID8042137",2.54698282854014,1,0.615680707499929,0.732903170460241,-6.57541090878754,1,0.559130322254118,0.539472783441695,-4.33834854694931,1,0.498831735379857,0.656276711343314,-9.58020666085276,1,0.362218938776197,0.355202978107932,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID8042137#logp"]
["DTXSID8044389",0.724440067173037,1,0.742945924436318,0.631418356678554,0.47477207649859,1,0.764782509044644,0.795107167756372,0.308525198756733,1,0.793221744988287,0.550096645547555,-6.07540670465458,1,0.785730858603079,0.825021536407357,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID8044389#logp"]
["DTXSID8044915",2.07409647711327,1,0.608585876840302,0.861284286788809,-2.43941621113561,1,0.505348674735,0.648616693099175,-1.12822626077291,1,0.595155602343701,0.44524841300225,-6.41660911833421,1,0.68925891045326,0.537070390770197,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID8044915#logp"]
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["DTXSID9020663",-1.80576647342955,1,0.798534400762034,0.743471830268486,-3.88313731013088,1,0.790722578987666,0.502180031556266,0.842795244934953,1,0.794582780717361,0.620197033805476,-7.80388099042276,0,0.743723237615723,0.589740305624127,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9020663#logp"]
["DTXSID9021182",2.2393290665364,1,0.519682188566333,0.445279789083733,-7.45025056435863,1,0.343559756765286,0.495916593278984,-3.15277274733588,1,0.804085399123181,0.48024353893649,-8.18406648668133,1,0.316185070684051,0.398215444859552,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9021182#logp"]
["DTXSID9021398",2.08588220775249,1,0.829771193029051,0.73563046686484,-1.43753562824928,1,0.882082109179416,0.548303594863077,-1.89002361427221,1,0.810504498099083,0.794911074776069,-5.66567884212986,1,0.867211096879541,0.963605460558282,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9021398#logp"]
["DTXSID9022736",0.0553088495778198,1,0.461457257663676,0.705473920299419,-3.1063729118705,1,0.460046250678243,0.515400934042948,-0.809157457623157,1,0.561619467288198,0.47622683418262,-7.47320411612041,1,0.318513912741338,0.355384419395328,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9022736#logp"]
["DTXSID9023041",1.36516575430722,1,0.489921536693681,0.503347671382403,-8.48764116960881,0,0.25450728199527,0.365519483060709,-1.8272057248685,1,0.456846467393054,0.704211227891229,-9.21520601076462,0,0.167465787281919,0.328108396613145,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9023041#logp"]
["DTXSID9024015",5.71965265791306,1,0.69272410063879,0.881660215123398,-3.86564120427994,1,0.575862177969354,0.678586572446678,-4.57238493595701,1,0.448168930322135,0.411833606285232,-5.20287215195351,1,0.57483489444501,0.646039318728614,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9024015#logp"]
["DTXSID9024063",2.36670255842976,1,0.923106220292793,0.929613286732191,-1.25360040941407,1,0.915137893180029,0.620954605694677,-1.34195210663208,1,0.846037005729796,0.887897592370205,-5.88337012757325,1,0.975624180116692,0.654740588912178,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9024063#logp"]
["DTXSID9024986",3.31264446414325,1,0.493981026232537,0.753838465134734,-7.39035614967201,1,0.450765752589954,0.320453274605016,-4.73573718400085,1,0.465061705240086,0.525714658201299,-5.2133916649946,1,0.378648483776828,0.659245287061029,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9024986#logp"]
["DTXSID9027314",0.914715250095521,1,0.610213842529191,0.681319951597778,-1.31959440614235,1,0.57754852776624,0.452793799487917,0.435155651575868,1,0.538291362989482,0.591665591774758,-7.01830235776952,1,0.443849153605945,0.485129072160096,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9027314#logp"]
["DTXSID9027520",2.52867102892678,0,0.22641109439111,0.539648545215743,-7.25371684852612,0,0.203586436035249,0.395782881210849,-2.51287256204565,0,0.258978113144947,0.42936541401057,-6.49240278052327,0,0.172882883983376,0.394580610437047,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9027520#logp"]
["DTXSID9029649",0.363160900553114,1,0.585005199028948,0.740383059932087,-3.11429002387288,0,0.521272364719839,0.659053315336383,-0.632947923733525,1,0.632215116703072,0.597888583742819,-8.53157114388685,0,0.152842271153811,0.543320632713964,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9029649#logp"]
["DTXSID9035753",1.67901927071296,1,0.568908100588527,0.587014587502383,-2.18692825046503,1,0.446218735647309,0.632218951157905,-1.01458058864548,1,0.58058987882899,0.515439866964008,-7.43536256519518,1,0.350814407424848,0.428336470387426,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9035753#logp"]
["DTXSID9040718",1.4983153886121,1,0.85154276203219,0.76828965464638,-1.47190876978935,1,0.427732082627599,0.713172039193878,-2.76213676748409,1,0.544930478749153,0.601872112451753,-6.76046123764878,1,0.587509328887489,0.488916418634415,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9040718#logp"]
["DTXSID9041362",2.45201777204633,1,0.814767721608554,0.660997542833548,-1.81081813687658,1,0.647852771980656,0.590068846184994,-2.18299775582996,1,0.91536255605999,0.816748689223049,-8.75629352186305,1,0.42749651492129,0.532903776599596,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9041362#logp"]
["DTXSID9041366",1.94144814489633,1,0.514923666092267,0.829750334289274,-3.51639221558331,1,0.44113238289243,0.65439596759793,-2.79070176393246,1,0.46328079254046,0.688778997705408,-6.25773515878323,1,0.436857670651049,0.464716032390149,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9041366#logp"]
["DTXSID9044617",2.41133533792055,1,0.644245075993996,0.713609809718331,-1.17913590962738,1,0.508922736622769,0.498874422746045,-2.53894794073063,1,0.394391997454965,0.406949380059422,-2.53543780485739,1,0.282386189365137,0.434289087278404,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9044617#logp"]
["DTXSID9044744",0.477537098815117,1,0.550154481020447,0.736060823220334,-1.29841549829069,1,0.653378481404141,0.504729524887,-1.20342289934581,1,0.522968182615097,0.671101814909701,-6.11551914082502,1,0.757765137223407,0.802273928845118,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9044744#logp"]
["DTXSID9044821",2.93864590521637,1,0.592816440191517,0.679319679522939,-6.6200609939228,1,0.467179313625235,0.334619790002659,-5.044365164022,1,0.499631043987356,0.640690527952173,-7.78070267000793,0,0.256330661643842,0.327889532193137,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9044821#logp"]
["DTXSID9046998",6.68839281615149,1,0.378820938865336,0.675232714124622,-2.3316847968546,1,0.566922382058647,0.679798959582668,-5.30613927406736,1,0.461787600407632,0.573497696965283,-1.19089068942092,1,0.338693285591011,0.484342010331668,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9046998#logp"]
["DTXSID9047251",4.01881746858607,1,0.481425456698038,0.593514766564993,-8.43338476161651,1,0.302418666343929,0.327502336661378,-5.48948857887877,1,0.419823926256695,0.471357025800429,-7.28979140522523,0,0.181658945419253,0.298621077626204,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9047251#logp"]
["DTXSID9048192",3.93475985426613,1,0.568223572520923,0.822212661593876,-0.0102159093133775,1,0.704005197511426,0.951650961018382,-3.48413183057923,1,0.686123326551783,0.782378846078561,-3.3652816761836,1,0.577136331420972,0.723342963303773,"https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=DTXSID9048192#logp"]

{"sheet":"Table S3","index":3,"n_rows":9,"n_cols":6,"rows_kept":9,"cut":false,"hidden":false,"merged":[]}
["data_source","kow_units","vp_units","ws_units","hlc_units","pka_units"]
["EPI Suite","log(Kow)","mmHg","mol/L","atm-m3/mol"]
["ACD/Labs","log(Kow)",null,null,null,"*"]
["NICEATM","log(Kow)",null,"mol/L"]
["Experimental Estimate","log(Kow)","Pa","micro-g/mL","atm-m3/mol","*"]
["ChemProp","log(Kow)","log(Pa)","log(mol/L)"]
["OPERA","log(Kow)","log(mmHg)","log(mol/L)","log(atm-m3/mol)"]
["PHYSPROP","log(Kow)","log(mmHg)","mol/L","atm-m3/mol"]
[null,"*pKa values were derived from reported pH absorbance measurements are are always in logarithmic form."]

{"sheet":"Table S4","index":4,"n_rows":33,"n_cols":8,"rows_kept":33,"cut":false,"hidden":false,"merged":[]}
["dtxsid","logkow_estimate","logkow_physprop","logkow_acdlabs","logkow_episuite","logkow_niceatm","logkow_opera","logkow_chemprop"]
["DTXSID0021834",1.16231071799588,1.91,1.742,1.91,1.54933,2.04885636690109,1.9]
["DTXSID0024761",1.63977201590669,1.88,2.016,1.72,1.71941,1.91947350868894,1.8867]
["DTXSID1022053",0.620680353766381,2.13,2.295,2.27,1.87445,2.19789784548424,2.3]
["DTXSID1025148",1.71312301118627,2.35,2.35,2.61,2.18875,2.32728475502561,2.3417]
["DTXSID1026665",0.618001872550229,0.36,0.531,0.35,0.0508848,0.441258667856561,0.415]
["DTXSID1026792",1.29617951984525,1.4,1.485,1.62,1.19441,1.42590943071746,1.37]
["DTXSID1040295",1.96557642948521,1.12,1.152,1.13,1.16608,1.34457210663703,1.12]
["DTXSID2020428",0.226600580767759,0.92,1.018,0.52,0.873954,0.839409989418294,0.92]
["DTXSID2034338",1.16245974322055,1.91,1.986,1.99,0.871569,1.78752977535376,1.9]
["DTXSID3024154",3.54826608969793,3,3.511,2.85,2.64354,2.99112889184357,3]
["DTXSID3024316",1.00161183426228,1.79,1.708,1.78,1.76523,1.56389976703801,1.79]
["DTXSID3034402",5.28664865292427,4.5,3.971,4.84,4.27343,4.11530163424557,4.5]
["DTXSID3042261",4.35283814968958,4.82,4.024,5.51,3.84318,4.57350734213977,4.82]
["DTXSID4020248",3.09933396606765,3.72,3.78,3.23,2.05019,3.44629618240951,3.48]
["DTXSID4020458",5.41600293310395,4.96,4.788,4.66,5.18006,4.78294277732232,4.82]
["DTXSID4021395",5.62731494808342,5.34,5.121,5.31,5.02235,5.25394496960386,5.315]
["DTXSID4024062",1.61559430324306,2.23,2.35,2.61,2.05646,2.31843093096188,2.3417]
["DTXSID4041494",4.53618188934028,4.9,4.24,3.53,2.92254,5.05113929409513,4.9]
["DTXSID5023900",3.36711380712205,2.12,1.686,2.24,1.4825,2.24783223579405,2.12]
["DTXSID5027061",1.83706074882114,2.7,2.996,2.69,1.8695,2.44133510716666,2.775]
["DTXSID5034723",3.02862079517326,2.32,2.552,2.25,2.52093,2.47942011295935,2.32]
["DTXSID6021793",2.02328045137862,2.85,2.996,2.69,1.89193,2.88170552305475,2.775]
["DTXSID6021872",1.27959747771041,1.39,1.485,1.62,1.00276,1.37815794407198,1.37]
["DTXSID6024206",2.78118175092874,3.21,2.291,2.91,3.16387,3.14735052417159,2.88]
["DTXSID6041638",1.30585775766232,1.88,1.815,2.06,1.60757,1.95513571493005,1.88]
["DTXSID7021106",2.67646531159204,5.12,5.109,4.74,4.78028,4.95962337168745,5.12]
["DTXSID7024532",0.821757310243024,0.95,0.999,1.16,0.618972,0.974337090697421,1.02]
["DTXSID7024902",0.669176431959619,0.63,0.77,0.94,0.584378,0.697479369493385,1.4]
["DTXSID8020961",1.11057118357105,1.39,1.276,1.47,1.05437,1.22973031334956,1.5367]
["DTXSID8021062",0.531992378345395,-0.19,0.34,0.23,0.397503,0.0915857909686983,-0.19]
["DTXSID9021398",1.99026519387226,2.27,2.159,2.72,2.29734,2.08588220775249,2.27]
["DTXSID9024063",1.8455987576342,2.36,2.442,2.61,2.05044,2.36670255842976,2.3417]

{"sheet":"Table S5","index":5,"n_rows":34,"n_cols":6,"rows_kept":34,"cut":false,"hidden":false,"merged":[]}
["dtxsid","vp_estimate","vp_physprop","vp_episuite","vp_opera","vp_chemprop"]
["DTXSID0021834",0.301906991670635,0.013052261981,0.0386634931,0.0908882275990813,2.92415237784334]
["DTXSID0023113",224.396615202635,13.73220617,15.06543007,4.62217607031793,7.41310241300917]
["DTXSID0024761",43.6582751934464,8.79927774,10.159166118,12.0485672077738,10.8467592287615]
["DTXSID1022053",0.160853667635853,0.0159986868,0.000226648063,0.0190311154127969,0.0141253754462275]
["DTXSID1025148",49.0736880026564,5.399556795,3.079747209,8.82846337563875,11.091748152624]
["DTXSID1026792",283.51794251498,40.39668417,40.79665134,26.7805465944493,36.3663739330847]
["DTXSID1040295",1.97830597360757,7.306066972,3.559707813,0.0218402956049912,0.72443596007499]
["DTXSID2034338",0.000174395881393731,2.6664478e-05,1.773187787e-05,4.0684849306547e-05,2.66685866452148e-05]
["DTXSID3024154",9.8470735345248e-05,4.999589625e-07,2.013168089e-08,1.01550047642656e-06,5.00034534976978e-07]
["DTXSID3024316",0.464918037145965,0.00026664478,5.839520682e-05,0.000338232241845483,0.000266685866452148]
["DTXSID3034402",0.000336277166028636,0.000386634931,0.0005346227839,0.000359789318020811,0.000386366977054069]
["DTXSID3042261",0.0504099249486373,4.999589625e-10,1.86651346e-06,4.30549783532134e-09,5.01187233627271e-10]
["DTXSID4020248",0.0106346494256451,9.99917925e-05,5.412889034e-05,8.6955993636816e-05]
["DTXSID4020458",0.00165240127159305,0.002706444517,0.002733108995,0.00400679800240783,0.00239883291901949]
["DTXSID4021395",0.0378019236774668,0.006106165462,0.001799852265,0.00697206136485075,0.00729457510254569]
["DTXSID4024062",34.86652332966,4.746277084,2.453131976,8.53654569723963,11.091748152624]
["DTXSID4041494",3.21476027761775e-05,4.239652002e-06,5.346227839e-07,2.40292469020234e-06]
["DTXSID5027061",0.398996424073165,0.0426631648,0.02186487196,0.0369437250454731,0.0393550075455777]
["DTXSID5034723",0.0014967388497806,9.99917925e-07,1.959839133e-05,1.37996909146462e-06,1e-06]
["DTXSID6021793",0.432639191259376,0.03653033486,0.03653033486,0.0348261688812038,0.0393550075455777]
["DTXSID6021872",304.670977555297,38.13020354,0.1879845699,26.0627756983531,36.3663739330847]
["DTXSID6024206",0.348637617976547,0.746605384,0.2786437951,0.705588256416709,0.746448758410067]
["DTXSID6041638",22.8460822879917,2.653115561,1.1305738672,3.85667009080405,63.0957344480193]
["DTXSID7021106",0.0228433681255734,0.0146654629,0.001439881812,0.0286552680790417,0.0281838293126445]
["DTXSID7021940",228.469870804596,10.585797766,13.19891661,9.01276427477409,10.5925372517729]
["DTXSID7021946",9.12782665426955,1.1345735389,1.453214051,1.10853360020721,1.13501081567232]
["DTXSID7024532",30.7411566380787,3.9996717,2.546457649,4.80559741711499,8.12830516164099]
["DTXSID7024902",0.0598048048226715,0.000373302692,0.05532879185,0.00170415761846087,0.000707945784384138]
["DTXSID8020961",0.19255611339266,0.000426631648,0.002773105712,0.00212731949166343,0.0134060242299783]
["DTXSID8021062",522.648992001308,7.9993434,35.19711096,48.5474558501293,7.99834255007028]
["DTXSID9020663",345.556866056357,0.02239816152,0.010639126722,0.0174488086602221,0.0223872113856834]
["DTXSID9021398",9.37748407714428,1.19990151,3.093079448,4.86818935277744,1.19949930314938]
["DTXSID9024063",156.589852250082,22.79812869,13.99885095,7.43537164680674,11.091748152624]

{"sheet":"Table S6","index":6,"n_rows":24,"n_cols":5,"rows_kept":24,"cut":false,"hidden":false,"merged":[]}
["dtxsid","hlc_estimate","hlc_physprop","hlc_episuite","hlc_opera"]
["DTXSID0021834",8.08043471782371e-08,4.15e-10,3.845e-09,1.26570957729166e-09]
["DTXSID0023113",6.3800194043034e-05,1.2e-06,2.841e-07,3.56722567122293e-07]
["DTXSID0024761",4.76882587931384e-05,1e-06,1.635e-06,6.77490451446723e-07]
["DTXSID1022053",1.63821045447282e-06,1.4e-06,1.52744e-08,3.76017260519242e-07]
["DTXSID1025148",1.44534790418247e-05,6.14e-07,7.195e-07,7.10370994071016e-07]
["DTXSID1026792",0.000187419212898088,1.66e-06,2.22e-06,1.88079309320949e-06]
["DTXSID2034338",8.0513066111486e-10,1.56e-11,5.8e-13,4.54859300385004e-11]
["DTXSID3024154",4.95320022767453e-08,3.12e-09,1.04e-13,3.40019686628345e-09]
["DTXSID3024316",7.89480312271183e-07,1.2e-10,6.77e-12,1.37980566018256e-10]
["DTXSID4024062",1.12580536547381e-05,4.15e-07,7.195e-07,7.19473729565839e-07]
["DTXSID5027061",1.0041527669029e-06,2.74e-08,5.01e-08,6.6661695597717e-08]
["DTXSID5034723",1.1538602220887e-06,1.85e-10,3.53e-11,2.76340721423766e-10]
["DTXSID6021793",6.15269231693369e-07,6e-08,5.01e-08,6.49964491107749e-08]
["DTXSID6021872",0.00014376124063051,2.02e-06,2.22e-06,1.89055989335301e-06]
["DTXSID6024206",7.56379616367823e-07,4.1e-06,6.78e-06,1.31079841792213e-06]
["DTXSID6041638",1.27528127857771e-05,2.03e-07,2.635e-07,4.35172412824229e-07]
["DTXSID7021106",2.04326564778919e-07,2.45e-08,2.095e-07,4.34732476599859e-08]
["DTXSID7024532",3.21334697757856e-05,6.6e-08,9.415e-07,1.42310091598602e-07]
["DTXSID7024902",6.26421962240021e-08,4.98e-10,0.00284,4.96056674877931e-10]
["DTXSID8020961",5.4838139707407e-07,1.26e-09,1.2805e-08,1.83047702477673e-09]
["DTXSID8021062",0.00034858551106144,4.89e-08,8.995e-07,1.16660004568726e-05]
["DTXSID9021398",9.90775064451987e-06,2.48e-06,2.62e-06,2.15934063686587e-06]
["DTXSID9024063",3.82019719826962e-05,6.65e-06,7.195e-07,1.30806664771524e-06]

{"sheet":"Table S7","index":7,"n_rows":37,"n_cols":8,"rows_kept":37,"cut":false,"hidden":false,"merged":[]}
["dtxsid","ws_estimate","ws_physprop","ws_acdlabs","ws_episuite","ws_niceatm","ws_opera","ws_chemprop"]
["DTXSID0021834",0.368741242699882,0.0833873,0.097,0.0539645,0.199948,0.0733295840802969,0.0981070009743198]
["DTXSID0024761",0.0903521265384117,0.0423253,0.012,0.0182723,0.0523757,0.0327721919145104,0.0340094806512191]
["DTXSID0025571",0.830442296824874,2.12031,0.19,0.132754,1.22733,1.70849834286959,1.51237677693248]
["DTXSID0041359",0.00206223857313052,0.00104689,0.001,0.000454541,0.0025569,0.00111530755640609,0.0024054703049881]
["DTXSID0042117",0.00223108578665073,0.00303599,0.0011,0.000277408,0.000278052,0.00161112820781909,0.000198107081487124]
["DTXSID1022053",0.00969046364837762,0.0009993101,1.74,0.00342395,0.00890648,0.000725743476487777,0.00679986045003322]
["DTXSID1025148",0.335088520459823,0.0399485,0.04,0.03018,0.0673455,0.0405984694537859,0.0598273821560863]
["DTXSID1026665",0.20392460440419,1.29658,0.29,0.292185,1.27884,1.08981527489295,0.0299088696506382]
["DTXSID1026792",0.149296528383598,0.139991,0.066,0.0661186,0.0693893,0.197713270567505,0.0684857159125856]
["DTXSID2026523",0.00436888537737911,0.0516298,0.027,0.0198365,0.00184032,0.0576202823709591,6.47738930695635e-05]
["DTXSID2034338",0.0213773136169498,0.00253571,0.0028,0.00644154,0.0225827,0.00310671971339875,0.000109824693524002]
["DTXSID3024154",0.000344371571971272,4.21017e-05,8.8e-05,6.76621e-05,0.0148976,6.98237551706958e-05,1.91293406048235e-05]
["DTXSID3024316",0.0581190305625504,0.0105003,0.013,0.00402917,0.00491334,0.0114200304709489,0.00155847557412435]
["DTXSID3044629",0.0668902893117645,0.0098107,3.57,0.000861983,0.00040453,0.0108792991517316,0.0052844525177518]
["DTXSID4020539",0.000296620070010268,0.00113841,0.00018,0.000247867,0.000772374,0.000468678051442482,9.34329368257315e-05]
["DTXSID4024062",0.305652941611944,0.0389583,0.04,0.03821,0.166048,0.0404820300678056,0.057849551996509]
["DTXSID5023900",0.000850792026305536,1.30888e-05,5.2e-05,0.000744688,6.05049e-05,1.88157301085042e-05,3.84946167342452e-05]
["DTXSID5027061",0.0392150451805189,0.00523721,0.0019,0.0104874,0.0375276,0.00553292764013373,0.00818276351348179]
["DTXSID5034723",0.000128019492098279,1.72544e-05,1.1e-05,0.000158076,5.26635e-06,3.30354571608476e-05,3.4721621617222e-07]
["DTXSID5037579",6.19734222627073e-05,9.14324e-06,6.5e-05,2.75017e-05,9.6345e-05,2.26486731155798e-05,4.7500698938312e-05]
["DTXSID5044522",0.191091203150752,0.23222,0.14,0.0108665,0.0401106,0.247935220817114,0.0812456280055831]
["DTXSID6021793",0.0693975544266071,0.0060062,0.0019,0.00781006,0.0299194,0.00593288107845175,0.00958958912914738]
["DTXSID6024206",0.0454901846110756,0.00517845,0.0033,0.000491031,0.00252618,0.00387049942577471,0.0074834179274016]
["DTXSID6041638",0.17680275284099,0.0417061,0.031,0.0511697,0.105277,0.0638544388613753,0.0168694141328732]
["DTXSID6042521",0.0233060494756937,0.0044412,0.003,0.00198748,0.0235642,0.00384226771142235,0.000723769037074529]
["DTXSID6048200",0.0497560672802232,0.00439947,0.66,0.00344389,0.00606305,0.00271494298627921,0.00586948503947816]
["DTXSID7021106",0.0110336340382312,5.25654e-05,0.013,1.16026e-05,0.000144971,5.51612202607664e-05,0.000102140975198985]
["DTXSID7022043",0.0573954843035767,0.0299158,5.98,0.124402,0.0292762,0.0202227119885183,0.065508853693861]
["DTXSID7024532",0.0944160551114367,0.17049,0.022,0.122529,0.0200511,0.139947226863884,0.146994132651385]
["DTXSID7024902",0.0942220115957399,0.0184884,0.036,0.0262464,0.000696975,0.0393277340385405,0.113378315436613]
["DTXSID8020961",0.0346543588297828,0.00526987,0.0042,0.0401228,0.0245136,0.00498462902732019,0.0491812995268308]
["DTXSID8021062",0.147973537271316,9.98849,0.88,1.69595,0.651923,2.84189628544306,1.17516811624744]
["DTXSID9021182",0.00792782299210642,0.00128027,0.00089,0.000282895,0.00137349,0.000703440311820986,8.65764950660374e-05]
["DTXSID9021398",0.0934128604680687,0.0110943,0.013,0.00746247,0.00414658,0.012881795064823,0.0100646806643833]
["DTXSID9024063",0.404558182615862,0.0495222,0.038,0.0295906,0.0545275,0.0455038238342614,0.0679047258205188]
["DTXSID9041362",0.0519691979703326,0.00564937,0.0056,0.00995367,0.0363804,0.00656148656871781,0.00624022142138977]

{"sheet":"Table S8","index":8,"n_rows":76,"n_cols":6,"rows_kept":76,"cut":false,"hidden":false,"merged":[]}
["dtxsid","pka_estimate_derived","selected_wavelength","pka_acdlabs_acidic","pka_acdlabs_basic","pka_acdlabs_best"]
["DTXSID0021626",5.57365238439362,225,14.479,null,14.479]
["DTXSID0021834",6.77188866138817,400,7.227,null,7.227]
["DTXSID0024761",-3.57708624084433,235,null,3.538,3.538]
["DTXSID0027301",5.61836192488072,230,null,10.764,10.764]
["DTXSID0040127",6.77768218359694,330,null,6.127,6.127]
["DTXSID0041359",8.30333725625269,300,8.296,null,8.296]
["DTXSID0041517",5.33429908188357,225,9.622,null,9.622]
["DTXSID0044490",5.05914581668151,228,9.548,-7.463,9.548]
["DTXSID0047450",7.26399156480453,280,7.463,-0.042,7.463]
["DTXSID0047662",5.35620718710802,225,11.414,-0.863,11.414]
["DTXSID1020063",8.30657863283205,380,8.082,1.239,8.082]
["DTXSID1025148",4.77370561446908,225,10.187,null,10.187]
["DTXSID1025485",5.79751536821825,285,null,6.762,6.762]
["DTXSID1026665",4.5,225,null,1.784,1.784]
["DTXSID1026792",5.30081273893503,230,null,4.718,4.718]
["DTXSID1027978",5.77568332245273,225,12.39,3.193,3.193]
["DTXSID1030319",8.76651423168615e+15,290,null,4.986,4.986]
["DTXSID1044851",5.83618762676414,225,13.041,null,13.041]
["DTXSID1044930",5.42955960547703,225,9.56,-7.16,9.56]
["DTXSID2020210",6.26124686272821,230,15.029,-3.473,15.029]
["DTXSID2020890",8.10257686754634,280,7.663,-1.939,7.663]
["DTXSID2024458",3.41374855992326,250,null,4.32,4.32]
["DTXSID2027830",10.6097364115728,300,null,-2.604,-2.604]
["DTXSID2034338",6.94860653799237,228,12.622,1.925,1.925]
["DTXSID2041545",8.15153703120337,230,8.344,-0.591,8.344]
["DTXSID2044715",6.19817051520922,230,null,4.677,4.677]
["DTXSID2047145",5.39467429001409,230,5.204,null,5.204]
["DTXSID3020704",4.38685280723454,250,null,4.795,4.795]
["DTXSID3024154",9.41863584544654,250,9.19,-2.227,9.19]
["DTXSID3026562",10.0694594062196,228,11.223,1.071,11.223]
["DTXSID3034165",5.17018406584416,225,7.593,-1.337,7.593]
["DTXSID3034402",5.9178046730793,225,null,1.198,1.198]
["DTXSID3034618",6.3764245009218,226,null,-3.032,-3.032]
["DTXSID3041372",5.1163896053845,229,1.557,null,1.557]
["DTXSID3042261",5.51376781712557,230,14.801,0.32,0.32]
["DTXSID3044962",3.41309832807887,305,null,3.162,3.162]
["DTXSID4020458",12.7823539868301,240,null,-5.28,-5.28]
["DTXSID4021559",7.20935025277989,450,7.168,null,7.168]
["DTXSID4021848",6.49722618994986,240,null,5.271,5.271]
["DTXSID4022311",5.31496046742859,225,6.991,null,6.991]
["DTXSID4024062",5.32107036326529,225,10.377,null,10.377]
["DTXSID4040002",4.65098070060998,230,3.379,null,3.379]
["DTXSID4042208",6.37556220654743,224,15.482,-0.713,-0.713]
["DTXSID4044587",-1.24895968006381,250,null,5.267,5.267]
["DTXSID4048195",4.5,230,10.357,null,10.357]
["DTXSID5020360",7.81960392209681,305,null,0.586,0.586]
["DTXSID5020441",5,230,3.012,null,3.012]
["DTXSID5020869",4.40917640030011,260,null,5.575,5.575]
["DTXSID5026120",-20.8087629568234,280,null,4.492,4.492]
["DTXSID5044522",6.74941520544815,228,null,-0.637,-0.637]
["DTXSID6021872",5.2042329456285,235,null,5.038,5.038]
["DTXSID6024206",6.48312422470078,228,null,-1.22,-1.22]
["DTXSID7020427",3.64074892829876,320,null,3.744,3.744]
["DTXSID7021106",5.29663354194937,250,4.679,null,4.679]
["DTXSID7021314",15.3513416450474,260,null,1.583,1.583]
["DTXSID7022043",6.01620013572026,225,2.971,5.07,5.07]
["DTXSID7024532",4.36907024642854,226,null,5.207,5.207]
["DTXSID7024902",4.80448060383739,227,null,4.036,4.036]
["DTXSID7025138",0.246623413032653,440,null,-0.899,-0.899]
["DTXSID7027833",-9.29643027463817,230,null,4.219,4.219]
["DTXSID7043902",5.19353610178573,230,null,-0.611,-0.611]
["DTXSID8020838",12.1365884220254,220,null,3.292,3.292]
["DTXSID8022325",9.10988153449693,270,9.403,null,9.403]
["DTXSID8027585",12.8121322909722,240,null,4.775,4.775]
["DTXSID8029072",5.07957878820847,230,null,5.467,5.467]
["DTXSID8042137",6.6751117087733,230,13.282,0.361,0.361]
["DTXSID8044915",-0.715974181105579,290,null,4.437,4.437]
["DTXSID9020241",5.76320095565061,230,9.764,-0.656,9.764]
["DTXSID9021398",6.34199385436385,230,null,5.007,5.007]
["DTXSID9024063",5.48820593188664,220,10.659,null,10.659]
["DTXSID9027520",4.51673661933694,229,null,2.196,2.196]
["DTXSID9029649",5.22037574380968,225,null,9.366,9.366]
["DTXSID9040718",0.827963523319251,300,null,3.477,3.477]
["DTXSID9041362",6.5929658568347,228,13.599,null,13.599]
["DTXSID9044744",7.39022879108113,227,15.322,8.423,8.423]

{"sheet":"Table S9","index":9,"n_rows":201,"n_cols":51,"rows_kept":201,"cut":false,"hidden":false,"merged":[]}
["dtxsid","pka_estimate_derived","acd_pka_ionicform_apparent","acd_pka_acidic_apparent_1","acd_pka_acidic_error_apparent_1","acd_pka_acidic_dissatom_apparent_1","acd_pka_acidic_disstype_apparent_1","acd_pka_acidic_equation_apparent_1","acd_pka_acidic_all_apparent_1","acd_pka_caution_apparent","acd_pka_basic_apparent_1","acd_pka_basic_error_apparent_1","acd_pka_basic_dissatom_apparent_1","acd_pka_basic_disstype_apparent_1","acd_pka_basic_equation_apparent_1","acd_pka_basic_accuracyexplanation_apparent_1","acd_pka_basic_all_apparent_1","acd_pka_basic_apparent_2","acd_pka_basic_error_apparent_2","acd_pka_basic_dissatom_apparent_2","acd_pka_basic_disstype_apparent_2","acd_pka_basic_equation_apparent_2","acd_pka_basic_all_apparent_2","acd_pka_acidic_apparent_2","acd_pka_acidic_error_apparent_2","acd_pka_acidic_dissatom_apparent_2","acd_pka_acidic_disstype_apparent_2","acd_pka_acidic_equation_apparent_2","acd_pka_acidic_all_apparent_2","acd_pka_acidic_accuracyexplanation_apparent_1","acd_pka_acidic_accuracyexplanation_apparent_2","acd_pka_basic_accuracyexplanation_apparent_2","acd_pka_basic_apparent_3","acd_pka_basic_error_apparent_3","acd_pka_basic_dissatom_apparent_3","acd_pka_basic_disstype_apparent_3","acd_pka_basic_equation_apparent_3","acd_pka_basic_all_apparent_3","acd_pka_acidic_apparent_3","acd_pka_acidic_error_apparent_3","acd_pka_acidic_dissatom_apparent_3","acd_pka_acidic_disstype_apparent_3","acd_pka_acidic_equation_apparent_3","acd_pka_acidic_all_apparent_3","acd_pka_acidic_apparent_4","acd_pka_acidic_error_apparent_4","acd_pka_acidic_dissatom_apparent_4","acd_pka_acidic_disstype_apparent_4","acd_pka_acidic_equation_apparent_4","acd_pka_acidic_accuracyexplanation_apparent_4","acd_pka_acidic_all_apparent_4"]
["DTXSID0021626",5.573652384,"HL",14.479,0.1,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 14.48+/-0.10"]
["DTXSID0021759",null,"HL",15.104,0.1,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 15.10+/-0.10"]
["DTXSID0021834",6.771888661,"HL",7.227,0.13,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 7.23+/-0.13"]
["DTXSID0022191",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID0023113",null,"HL",9.974,0.1,9,"MA","HL/H+L","pKa(HL/H+L; 9) = 9.97+/-0.10"]
["DTXSID0023377",null,"L",{"$nulls":7},7.854,0.4,9,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 9) = 7.85+/-0.40",2.949,0.4,7,"B ","H2L/H+HL","pKa(H2L/H+HL; 7) = 2.95+/-0.40"]
["DTXSID0024761",-3.577086241,"L",{"$nulls":7},3.538,0.1,7,"MB","HL/H+L",null,"pKa(HL/H+L; 7) = 3.54+/-0.10"]
["DTXSID0025571",null,"H2L",9.797,0.1,9,"MA","H2L/H+HL","pKa(H2L/H+HL; 9) = 9.80+/-0.10",{"$nulls":14},11.313,0.1,4,"A ","HL/H+L","pKa(HL/H+L; 4) = 11.31+/-0.10"]
["DTXSID0027301",5.618361925,"L",{"$nulls":7},10.081,0.1,7,"MB","HL/H+L","Adjacent Reaction Center","pKa(HL/H+L; 7) = 10.08+/-0.10",6.299,0.1,8,"B ","H2L/H+HL","pKa(H2L/H+HL; 8) = 6.30+/-0.10"]
["DTXSID0027438",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID0034300",null,"L",{"$nulls":7},-0.44,0.1,6,"MB","HL/H+L",null,"pKa(HL/H+L; 6) = -0.44+/-0.10"]
["DTXSID0040127",6.777682184,"L",{"$nulls":7},6.127,0.24,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 6.13+/-0.24",-3.703,0.1,7,"B ","H2L/H+HL","pKa(H2L/H+HL; 7) = -3.70+/-0.10"]
["DTXSID0041359",8.303337256,"HL",8.296,0.28,2,"MA","HL/H+L","pKa(HL/H+L; 2) = 8.30+/-0.28"]
["DTXSID0041436",null,"HL",15.375,0.29,5,"MA","HL/H+L","pKa(HL/H+L; 5) = 15.38+/-0.29"]
["DTXSID0041517",5.334299082,"HL",9.622,0.4,7,"MA","HL/H+L","pKa(HL/H+L; 7) = 9.62+/-0.40"]
["DTXSID0042117",null,"L",{"$nulls":7},-2.421,0.7,2,"MB","HL/H+L","Adjacent Reaction Center","pKa(HL/H+L; 2) = -2.42+/-0.70"]
["DTXSID0042454",null,"H2L",13.156,0.2,20,"MA","H2L/H+HL","pKa(H2L/H+HL; 20) = 13.16+/-0.20",{"$nulls":14},14.908,0.1,21,"A ","HL/H+L","pKa(HL/H+L; 21) = 14.91+/-0.10"]
["DTXSID0044490",5.059145817,"HL",9.548,0.6,12,"MA","HL/H+L","pKa(HL/H+L; 12) = 9.55+/-0.60",null,-7.463,0.7,12,"MB","H2L/H+HL","Strong Hammet Equation","pKa(H2L/H+HL; 12) = -7.46+/-0.70"]
["DTXSID0044606",null,"H2L",14.933,0.7,9,"MA","H2L/H+HL","pKa(H2L/H+HL; 9) = 14.93+/-0.70",null,1.111,0.5,3,"MB","H3L/H+H2L",null,"pKa(H3L/H+H2L; 3) = 1.11+/-0.50",-0.782,0.5,9,"B ","H4L/H+H3L","pKa(H4L/H+H3L; 9) = -0.78+/-0.50",15.327,0.7,3,"A ","HL/H+L","pKa(HL/H+L; 3) = 15.33+/-0.70"]
["DTXSID0044949",null,"HL",14.576,0.1,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 14.58+/-0.10"]
["DTXSID0047165",6.023988116,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID0047406",6.628847825,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID0047450",7.263991565,"HL",8.586,0.1,3,"MA","HL/H+L","pKa(HL/H+L; 3) = 8.59+/-0.10",null,-0.042,0.3,1,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 1) = -0.04+/-0.30"]
["DTXSID0047589",5.28793221,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID0047662",5.356207187,"H2L",11.414,0.46,4,"MA","H2L/H+HL","pKa(H2L/H+HL; 4) = 11.41+/-0.46",null,-0.863,0.7,11,"MB","H3L/H+H2L","Adjacent Reaction Center","pKa(H3L/H+H2L; 11) = -0.86+/-0.70",{"$nulls":6},15.948,0.46,11,"A ","HL/H+L","pKa(HL/H+L; 11) = 15.95+/-0.46","Adjacent Reaction Center ; Strong Hammet Equation","Adjacent Reaction Center ; Strong Hammet Equation"]
["DTXSID0047957",null,"HL",8.226,0.15,10,"MA","HL/H+L","pKa(HL/H+L; 10) = 8.23+/-0.15"]
["DTXSID1020063",8.306578633,"HL",8.082,0.19,10,"MA","HL/H+L","pKa(HL/H+L; 10) = 8.08+/-0.19",null,1.239,0.1,9,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 9) = 1.24+/-0.10"]
["DTXSID1021405",13.53253701,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID1022053",null,"HL",4.419,0.44,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 4.42+/-0.44"]
["DTXSID1025148",4.773705614,"HL",10.187,0.1,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 10.19+/-0.10"]
["DTXSID1025485",5.797515368,"L",{"$nulls":7},6.762,0.32,14,"MB","HL/H+L",null,"pKa(HL/H+L; 14) = 6.76+/-0.32",-0.791,0.4,1,"B ","H2L/H+HL","pKa(H2L/H+HL; 1) = -0.79+/-0.40"]
["DTXSID1026665",4.5,"L",{"$nulls":7},1.784,0.1,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 1.78+/-0.10"]
["DTXSID1026792",5.300812739,"L",{"$nulls":7},4.718,0.1,7,"MB","HL/H+L",null,"pKa(HL/H+L; 7) = 4.72+/-0.10"]
["DTXSID1027928",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID1027978",5.775683322,"H2L",12.39,0.4,19,"MA","H2L/H+HL","pKa(H2L/H+HL; 19) = 12.39+/-0.40",null,3.193,0.1,21,"MB","H3L/H+H2L",null,"pKa(H3L/H+H2L; 21) = 3.19+/-0.10",-3.296,0.7,21,"B ","H4L/H+H3L","pKa(H4L/H+H3L; 21) = -3.30+/-0.70",13.161,0.35,20,"A ","HL/H+L","pKa(HL/H+L; 20) = 13.16+/-0.35",null,null,"Adjacent Reaction Center"]
["DTXSID1029251",null,"HL",2.62,0.25,6,"MA","HL/H+L","pKa(HL/H+L; 6) = 2.62+/-0.25"]
["DTXSID1030319",8.76651e+15,"L",{"$nulls":7},4.986,0.3,14,"MB","HL/H+L",null,"pKa(HL/H+L; 14) = 4.99+/-0.30"]
["DTXSID1040114",null,"HL",15.114,0.46,5,"MA","HL/H+L","pKa(HL/H+L; 5) = 15.11+/-0.46",null,-0.8,0.7,5,"MB","H2L/H+HL","Adjacent Reaction Center","pKa(H2L/H+HL; 5) = -0.80+/-0.70",{"$nulls":12},"Adjacent Reaction Center ; Strong Hammet Equation"]
["DTXSID1040295",null,"HL",12.73,0.46,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 12.73+/-0.46",null,9.529,0.28,8,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 8) = 9.53+/-0.28",-1.701,0.7,4,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 4) = -1.70+/-0.70",{"$nulls":6},"Adjacent Reaction Center ; Strong Hammet Equation",null,"Adjacent Reaction Center"]
["DTXSID1041261",null,"HL",13.348,0.2,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 13.35+/-0.20"]
["DTXSID1044809",null,"HL",15.322,0.29,9,"MA","HL/H+L","pKa(HL/H+L; 9) = 15.32+/-0.29"]
["DTXSID1044851",5.836187627,"HL",13.041,0.2,9,"MA","HL/H+L","pKa(HL/H+L; 9) = 13.04+/-0.20"]
["DTXSID1044930",5.429559605,"HL",9.56,0.6,10,"MA","HL/H+L","pKa(HL/H+L; 10) = 9.56+/-0.60",null,-7.16,0.7,10,"MB","H2L/H+HL","Strong Hammet Equation","pKa(H2L/H+HL; 10) = -7.16+/-0.70"]
["DTXSID1047443",null,"HL",9.699,0.1,2,"MA","HL/H+L","pKa(HL/H+L; 2) = 9.70+/-0.10"]
["DTXSID1047447",null,"HL",10.562,0.2,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 10.56+/-0.20",null,3.076,0.1,2,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 2) = 3.08+/-0.10",-3.137,0.7,2,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 2) = -3.14+/-0.70",{"$nulls":6},"Strong Hammet Equation",null,"Adjacent Reaction Center"]
["DTXSID2020210",6.261246863,"HL",15.029,0.1,6,"MA","HL/H+L","pKa(HL/H+L; 6) = 15.03+/-0.10",null,-3.473,0.7,1,"MB","H2L/H+HL","Adjacent Reaction Center ; Strong Hammet Equation","pKa(H2L/H+HL; 1) = -3.47+/-0.70"]
["DTXSID2020428",null,"HL",1.371,0.1,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 1.37+/-0.10"]
["DTXSID2020474",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID2020890",8.102576868,"H2L",7.663,0.2,6,"MA","H2L/H+HL","pKa(H2L/H+HL; 6) = 7.66+/-0.20",null,-1.939,0.4,6,"MB","H3L/H+H2L","Ring Breaking","pKa(H3L/H+H2L; 6) = -1.94+/-0.40",{"$nulls":6},11.804,0.4,9,"A ","HL/H+L","pKa(HL/H+L; 9) = 11.80+/-0.40",null,"Ring Breaking"]
["DTXSID2020923",null,"HL",13.77,0.7,10,"MA","HL/H+L","pKa(HL/H+L; 10) = 13.77+/-0.70",null,1.759,0.5,10,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 10) = 1.76+/-0.50",-0.96,0.2,4,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 4) = -0.96+/-0.20",{"$nulls":6},"Strong Hammet Equation",null,"Ring Breaking"]
["DTXSID2021866",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID2024458",3.41374856,"L",{"$nulls":7},4.32,0.3,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 4.32+/-0.30"]
["DTXSID2024799",5.73660408,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID2025842",null,"HL",13.627,0.1,7,"MA","HL/H+L","pKa(HL/H+L; 7) = 13.63+/-0.10"]
["DTXSID2025925",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID2025977",null,"HL",9.819,0.1,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 9.82+/-0.10",null,1.066,0.1,4,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 4) = 1.07+/-0.10"]
["DTXSID2026523",null,"L",{"$nulls":7},-4.493,0.2,1,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 1) = -4.49+/-0.20"]
["DTXSID2027620",null,"HL",14.233,0.7,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 14.23+/-0.70",null,4.066,0.1,11,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 11) = 4.07+/-0.10",-0.5,0.5,4,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 4) = -0.50+/-0.50",{"$nulls":6},"Strong Hammet Equation"]
["DTXSID2027830",10.60973641,"L",{"$nulls":7},-2.604,0.2,3,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 3) = -2.60+/-0.20"]
["DTXSID2034338",6.948606538,"HL",12.622,0.29,12,"MA","HL/H+L","pKa(HL/H+L; 12) = 12.62+/-0.29",null,1.925,0.1,7,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 7) = 1.93+/-0.10"]
["DTXSID2041545",8.151537031,"HL",8.344,0.7,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 8.34+/-0.70",null,-0.591,0.2,1,"MB","H2L/H+HL","Ring Breaking","pKa(H2L/H+HL; 1) = -0.59+/-0.20",{"$nulls":12},"Strong Hammet Equation"]
["DTXSID2042145",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID2042149",null,"HL",10.779,0.46,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 10.78+/-0.46"]
["DTXSID2044715",6.198170515,"L",{"$nulls":7},4.677,0.4,10,"MB","HL/H+L",null,"pKa(HL/H+L; 10) = 4.68+/-0.40"]
["DTXSID2047145",5.39467429,"HL",5.204,0.33,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 5.20+/-0.33"]
["DTXSID3020704",4.386852807,"L",{"$nulls":7},4.795,0.1,2,"MB","HL/H+L",null,"pKa(HL/H+L; 2) = 4.80+/-0.10",2.943,0.1,14,"B ","H2L/H+HL","pKa(H2L/H+HL; 14) = 2.94+/-0.10",{"$nulls":9},0.497,0.1,2,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 2) = 0.50+/-0.10"]
["DTXSID3024154",9.418635845,"HL",9.19,0.2,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 9.19+/-0.20",null,-2.227,0.2,8,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 8) = -2.23+/-0.20"]
["DTXSID3024316",null,"HL",13.359,0.46,10,"MA","HL/H+L","pKa(HL/H+L; 10) = 13.36+/-0.46",null,2.21,0.1,6,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 6) = 2.21+/-0.10",-1.345,0.7,10,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 10) = -1.34+/-0.70",{"$nulls":6},"Adjacent Reaction Center ; Strong Hammet Equation",null,"Adjacent Reaction Center"]
["DTXSID3025469",null,"HL",15.24,0.1,3,"MA","HL/H+L","pKa(HL/H+L; 3) = 15.24+/-0.10"]
["DTXSID3026562",10.06945941,"H2L",11.223,0.46,2,"MA","H2L/H+HL","pKa(H2L/H+HL; 2) = 11.22+/-0.46",null,1.071,0.5,6,"MB","H3L/H+H2L",null,"pKa(H3L/H+H2L; 6) = 1.07+/-0.50",{"$nulls":6},17.919,0.7,6,"A ","HL/H+L","pKa(HL/H+L; 6) = 17.92+/-0.70",null,"Strong Hammet Equation"]
["DTXSID3027241",6.765270097,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID3027401",null,"L",{"$nulls":7},-1.45,0.1,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = -1.45+/-0.10"]
["DTXSID3027615",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID3034165",5.170184066,"HL",7.593,0.7,5,"MA","HL/H+L","pKa(HL/H+L; 5) = 7.59+/-0.70",null,-1.337,0.4,5,"MB","H2L/H+HL","Ring Breaking","pKa(H2L/H+HL; 5) = -1.34+/-0.40",{"$nulls":12},"Strong Hammet Equation"]
["DTXSID3034402",5.917804673,"L",{"$nulls":7},1.198,0.5,1,"MB","HL/H+L","Adjacent Reaction Center","pKa(HL/H+L; 1) = 1.20+/-0.50"]
["DTXSID3034618",6.376424501,"L",{"$nulls":7},-3.032,0.6,1,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 1) = -3.03+/-0.60"]
["DTXSID3037757",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID3041372",5.116389605,"HL",1.557,0.2,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 1.56+/-0.20"]
["DTXSID3042261",5.513767817,"HL",14.801,0.7,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 14.80+/-0.70",null,0.32,0.5,4,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 4) = 0.32+/-0.50",-2.659,0.2,3,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 3) = -2.66+/-0.20"]
["DTXSID3044382",null,"HL",14.584,0.1,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 14.58+/-0.10",null,3.244,0.1,1,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 1) = 3.24+/-0.10"]
["DTXSID3044629",null,"H2L",3.847,0.1,12,"MA","H2L/H+HL","pKa(H2L/H+HL; 12) = 3.85+/-0.10",{"$nulls":14},4.457,0.1,3,"A ","HL/H+L","pKa(HL/H+L; 3) = 4.46+/-0.10"]
["DTXSID3044916",null,"HL",1.286,0.5,3,"MA","HL/H+L","pKa(HL/H+L; 3) = 1.29+/-0.50"]
["DTXSID3044962",3.413098328,"L",{"$nulls":7},3.162,0.1,7,"MB","HL/H+L",null,"pKa(HL/H+L; 7) = 3.16+/-0.10",2.09,0.1,14,"B ","H2L/H+HL","pKa(H2L/H+HL; 14) = 2.09+/-0.10"]
["DTXSID3047423",7.17407617,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID4020248",null,"HL",17,0.3,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 17.00+/-0.30",null,-2.4,0.5,8,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 8) = -2.40+/-0.50"]
["DTXSID4020290",null,"HL",2.986,0.1,12,"MA","HL/H+L","pKa(HL/H+L; 12) = 2.99+/-0.10",null,0.533,0.1,7,"MB","H2L/H+HL","Adjacent Reaction Center ; Strong Hammet Equation","pKa(H2L/H+HL; 7) = 0.53+/-0.10"]
["DTXSID4020294",null,"HL",14.462,0.7,9,"MA","HL/H+L","pKa(HL/H+L; 9) = 14.46+/-0.70",null,-2.986,0.5,9,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 9) = -2.99+/-0.50",{"$nulls":12},"Strong Hammet Equation"]
["DTXSID4020458",12.78235399,"L",{"$nulls":7},-5.28,0.1,5,"MB","HL/H+L",null,"pKa(HL/H+L; 5) = -5.28+/-0.10"]
["DTXSID4020539",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID4020612",null,"H2L",12.435,0.7,12,"MA","H2L/H+HL","pKa(H2L/H+HL; 12) = 12.44+/-0.70",null,-0.57,0.7,15,"MB","H3L/H+H2L",null,"pKa(H3L/H+H2L; 15) = -0.57+/-0.70",{"$nulls":6},16.713,0.7,15,"A ","HL/H+L","pKa(HL/H+L; 15) = 16.71+/-0.70"]
["DTXSID4021395",null,"L",{"$nulls":7},-1.447,0.5,16,"MB","HL/H+L",null,"pKa(HL/H+L; 16) = -1.45+/-0.50"]
["DTXSID4021559",7.209350253,"HL",7.168,0.4,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 7.17+/-0.40"]
["DTXSID4021848",6.49722619,"L",{"$nulls":7},5.271,0.25,3,"MB","HL/H+L",null,"pKa(HL/H+L; 3) = 5.27+/-0.25"]
["DTXSID4022311",5.314960467,"HL",6.991,0.2,11,"MA","HL/H+L","pKa(HL/H+L; 11) = 6.99+/-0.20"]
["DTXSID4024062",5.321070363,"HL",10.377,0.18,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 10.38+/-0.18"]
["DTXSID4027236",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID4027361",null,"H2L",14.151,0.1,6,"MA","H2L/H+HL","pKa(H2L/H+HL; 6) = 14.15+/-0.10",{"$nulls":14},14.724,0.1,12,"A ","HL/H+L","pKa(HL/H+L; 12) = 14.72+/-0.10"]
["DTXSID4031980",null,"H3L",9.221,0.1,12,"MA","H3L/H+H2L","pKa(H3L/H+H2L; 12) = 9.22+/-0.10",{"$nulls":14},10.019,0.26,17,"A ","H2L/H+HL","pKa(H2L/H+HL; 17) = 10.02+/-0.26",{"$nulls":9},10.795,0.1,1,"A ","HL/H+L","pKa(HL/H+L; 1) = 10.79+/-0.10"]
["DTXSID4038926",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID4040002",4.650980701,"HL",3.379,0.36,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 3.38+/-0.36"]
["DTXSID4041280",5.760476412,{"$nulls":7},"Incorrect structure: The chemical structure contains radical(s)"]
["DTXSID4041361",null,"L",{"$nulls":7},-3.079,0.25,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = -3.08+/-0.25"]
["DTXSID4041494",null,"HL",9.031,0.7,9,"MA","HL/H+L","pKa(HL/H+L; 9) = 9.03+/-0.70",null,1.316,0.1,1,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 1) = 1.32+/-0.10",-0.559,0.1,1,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 1) = -0.56+/-0.10",{"$nulls":6},"Strong Hammet Equation"]
["DTXSID4041573",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID4041656",null,"H2L",3.792,0.1,4,"MA","H2L/H+HL","pKa(H2L/H+HL; 4) = 3.79+/-0.10",{"$nulls":14},6.212,0.23,12,"A ","HL/H+L","pKa(HL/H+L; 12) = 6.21+/-0.23"]
["DTXSID4042208",6.375562207,"HL",15.482,0.46,10,"MA","HL/H+L","pKa(HL/H+L; 10) = 15.48+/-0.46",null,-0.713,0.7,10,"MB","H2L/H+HL","Adjacent Reaction Center","pKa(H2L/H+HL; 10) = -0.71+/-0.70",{"$nulls":12},"Adjacent Reaction Center ; Strong Hammet Equation"]
["DTXSID4042462",5.22345276,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID4044452",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID4044587",-1.24895968,"L",{"$nulls":7},5.267,0.5,5,"MB","HL/H+L",null,"pKa(HL/H+L; 5) = 5.27+/-0.50"]
["DTXSID4044589",null,"HL",4.618,0.1,9,"MA","HL/H+L","pKa(HL/H+L; 9) = 4.62+/-0.10"]
["DTXSID4048195",4.5,"HL",10.357,0.15,2,"MA","HL/H+L","pKa(HL/H+L; 2) = 10.36+/-0.15"]
["DTXSID5020310",12.85711711,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID5020360",7.819603922,"L",{"$nulls":7},0.586,0.1,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 0.59+/-0.10",-4.271,0.2,4,"B ","H2L/H+HL","pKa(H2L/H+HL; 4) = -4.27+/-0.20"]
["DTXSID5020441",5,"HL",3.012,0.1,12,"MA","HL/H+L","pKa(HL/H+L; 12) = 3.01+/-0.10"]
["DTXSID5020869",4.4091764,"L",{"$nulls":7},5.575,0.12,8,"MB","HL/H+L",null,"pKa(HL/H+L; 8) = 5.57+/-0.12",4.87,0.12,17,"B ","H2L/H+HL","pKa(H2L/H+HL; 17) = 4.87+/-0.12"]
["DTXSID5023900",null,"H2L",7.281,0.46,4,"MA","H2L/H+HL","pKa(H2L/H+HL; 4) = 7.28+/-0.46",null,3.576,0.1,3,"MB","H3L/H+H2L","Adjacent Reaction Center","pKa(H3L/H+H2L; 3) = 3.58+/-0.10",-1.551,0.7,11,"B ","H4L/H+H3L","pKa(H4L/H+H3L; 11) = -1.55+/-0.70",14.502,0.46,11,"A ","HL/H+L","pKa(HL/H+L; 11) = 14.50+/-0.46","Strong Hammet Equation","Adjacent Reaction Center ; Strong Hammet Equation","Adjacent Reaction Center"]
["DTXSID5024057",null,"L",{"$nulls":7},10.735,0.1,3,"MB","HL/H+L",null,"pKa(HL/H+L; 3) = 10.73+/-0.10"]
["DTXSID5024182",null,"HL",14.427,0.1,5,"MA","HL/H+L","pKa(HL/H+L; 5) = 14.43+/-0.10"]
["DTXSID5024346",4.5,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID5024506",null,"H2L",1.901,0.1,3,"MA","H3L/H+H2L","pKa(H3L/H+H2L; 3) = 1.90+/-0.10",null,5.431,0.1,7,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 7) = 5.43+/-0.10",{"$nulls":6},13.311,0.18,11,"A ","HL/H+L","pKa(HL/H+L; 11) = 13.31+/-0.18"]
["DTXSID5026120",-20.80876296,"L",{"$nulls":7},4.492,0.1,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 4.49+/-0.10",3.292,0.1,10,"B ","H2L/H+HL","pKa(H2L/H+HL; 10) = 3.29+/-0.10"]
["DTXSID5027061",null,"HL",9.57,0.1,11,"MA","HL/H+L","pKa(HL/H+L; 11) = 9.57+/-0.10"]
["DTXSID5027069",null,"HL",15.24,0.1,5,"MA","HL/H+L","pKa(HL/H+L; 5) = 15.24+/-0.10"]
["DTXSID5034723",null,"L",{"$nulls":7},-4.289,0.5,3,"MB","HL/H+L",null,"pKa(HL/H+L; 3) = -4.29+/-0.50"]
["DTXSID5035163",7.132323606,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID5037579",5.159425027,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID5044445",5.272928316,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID5044522",6.749415205,"L",{"$nulls":7},-0.637,0.7,3,"MB","HL/H+L","Adjacent Reaction Center","pKa(HL/H+L; 3) = -0.64+/-0.70"]
["DTXSID5044786",null,"L",{"$nulls":7},7.039,0.5,4,"MB","HL/H+L",null,"pKa(HL/H+L; 4) = 7.04+/-0.50",4.357,0.1,22,"B ","H2L/H+HL","pKa(H2L/H+HL; 22) = 4.36+/-0.10"]
["DTXSID5048211",5.5,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6021793",null,"HL",9.4,0.1,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 9.40+/-0.10"]
["DTXSID6021872",5.204232946,"L",{"$nulls":7},5.038,0.1,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 5.04+/-0.10"]
["DTXSID6024206",6.483124225,"L",{"$nulls":7},-1.22,0.2,1,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 1) = -1.22+/-0.20"]
["DTXSID6024911",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6026084",5.940947324,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6026955",null,"HL",11.056,0.2,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 11.06+/-0.20",null,-1.973,0.2,1,"MB","H2L/H+HL","Ring Breaking","pKa(H2L/H+HL; 1) = -1.97+/-0.20",{"$nulls":12},"Ring Breaking"]
["DTXSID6029202",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6032514",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6041185",5.618139009,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6041638",null,"HL",15.037,0.1,10,"MA","HL/H+L","pKa(HL/H+L; 10) = 15.04+/-0.10"]
["DTXSID6042521",null,"HL",13.742,0.5,15,"MA","HL/H+L","pKa(HL/H+L; 15) = 13.74+/-0.50",null,-2.924,0.25,15,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 15) = -2.92+/-0.25"]
["DTXSID6044563",0.711309026,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6044690",4.751399307,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6044725",null,"HL",12.989,0.1,5,"MA","HL/H+L","pKa(HL/H+L; 5) = 12.99+/-0.10"]
["DTXSID6044939",5.974013174,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6047606",6.13156352,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID6048200",null,"HL",3.846,0.37,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 3.85+/-0.37"]
["DTXSID7020427",3.640748928,"L",{"$nulls":7},3.744,0.1,9,"MB","HL/H+L",null,"pKa(HL/H+L; 9) = 3.74+/-0.10",-0.878,0.1,1,"B ","H2L/H+HL","pKa(H2L/H+HL; 1) = -0.88+/-0.10"]
["DTXSID7020762",null,"HL",15.307,0.2,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 15.31+/-0.20"]
["DTXSID7021106",5.296633542,"HL",4.679,0.33,1,"MA","HL/H+L","pKa(HL/H+L; 1) = 4.68+/-0.33"]
["DTXSID7021314",15.35134165,"L",{"$nulls":7},1.583,0.13,15,"MB","HL/H+L",null,"pKa(HL/H+L; 15) = 1.58+/-0.13",0.384,0.13,18,"B ","H2L/H+HL","pKa(H2L/H+HL; 18) = 0.38+/-0.13"]
["DTXSID7021940",null,"HL",15.267,0.1,9,"MA","HL/H+L","pKa(HL/H+L; 9) = 15.27+/-0.10"]
["DTXSID7021946",null,"HL",15.208,0.1,11,"MA","HL/H+L","pKa(HL/H+L; 11) = 15.21+/-0.10"]
["DTXSID7022043",6.016200136,"H2L",2.704,0.41,12,"MA","H2L/H+HL","pKa(H2L/H+HL; 12) = 2.70+/-0.41",null,5.07,0.1,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 5.07+/-0.10",-0.406,0.1,1,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 1) = -0.41+/-0.10"]
["DTXSID7024532",4.369070246,"L",{"$nulls":7},5.207,0.1,6,"MB","HL/H+L",null,"pKa(HL/H+L; 6) = 5.21+/-0.10"]
["DTXSID7024902",4.804480604,"L",{"$nulls":7},4.036,0.2,4,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 4) = 4.04+/-0.20",-1.348,0.2,4,"B ","H2L/H+HL","pKa(H2L/H+HL; 4) = -1.35+/-0.20",{"$nulls":8},"Ring Breaking"]
["DTXSID7025138",0.246623413,"L",{"$nulls":7},-0.899,0.12,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = -0.90+/-0.12"]
["DTXSID7025508",null,"HL",4.747,0.1,7,"MA","HL/H+L","pKa(HL/H+L; 7) = 4.75+/-0.10"]
["DTXSID7027833",-9.296430275,"L",{"$nulls":7},4.219,0.1,7,"MB","HL/H+L",null,"pKa(HL/H+L; 7) = 4.22+/-0.10"]
["DTXSID7035305",null,"HL",15.151,0.1,11,"MA","HL/H+L","pKa(HL/H+L; 11) = 15.15+/-0.10"]
["DTXSID7042279",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID7043902",5.193536102,"L",{"$nulls":7},-0.611,0.7,3,"MB","HL/H+L","Adjacent Reaction Center","pKa(HL/H+L; 3) = -0.61+/-0.70"]
["DTXSID7044425",null,"HL",4.424,0.17,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 4.42+/-0.17"]
["DTXSID7044631",null,"H4L",11.025,0.46,2,"MA","H4L/H+H3L","pKa(H4L/H+H3L; 2) = 11.02+/-0.46",null,1.69,0.2,6,"MB","H5L/H+H4L",null,"pKa(H5L/H+H4L; 6) = 1.69+/-0.20",-3.523,0.5,7,"B ","H6L/H+H5L","pKa(H6L/H+H5L; 7) = -3.52+/-0.50",12.187,0.3,8,"A ","H3L/H+H2L","pKa(H3L/H+H2L; 8) = 12.19+/-0.30",null,"Strong Hammet Equation",{"$nulls":7},17.571,0.2,6,"A ","H2L/H+HL","pKa(H2L/H+HL; 6) = 17.57+/-0.20",19.104,0.2,8,"A ","HL/H+L","Ring Breaking","pKa(HL/H+L; 8) = 19.10+/-0.20"]
["DTXSID7044847",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID7047726",null,"HL",10.024,0.1,2,"MA","HL/H+L","pKa(HL/H+L; 2) = 10.02+/-0.10"]
["DTXSID8020044",null,"HL",14.427,0.1,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 14.43+/-0.10"]
["DTXSID8020838",12.13658842,"L",{"$nulls":7},3.292,0.1,2,"MB","HL/H+L",null,"pKa(HL/H+L; 2) = 3.29+/-0.10"]
["DTXSID8020961",null,"L",{"$nulls":7},1.007,0.1,9,"MB","HL/H+L",null,"pKa(HL/H+L; 9) = 1.01+/-0.10"]
["DTXSID8021062",null,"L",{"$nulls":7},-3.14,0.2,3,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 3) = -3.14+/-0.20"]
["DTXSID8022325",9.109881534,"H2L",9.403,0.1,16,"MA","H2L/H+HL","pKa(H2L/H+HL; 16) = 9.40+/-0.10",{"$nulls":14},10.043,0.1,9,"A ","HL/H+L","pKa(HL/H+L; 9) = 10.04+/-0.10"]
["DTXSID8027585",12.81213229,"L",{"$nulls":7},4.775,0.5,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 4.78+/-0.50"]
["DTXSID8027959",null,"HL",14.414,0.2,4,"MA","HL/H+L","pKa(HL/H+L; 4) = 14.41+/-0.20"]
["DTXSID8029072",5.079578788,"H2L",{"$nulls":7},6.195,0.1,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 6.19+/-0.10",2.511,0.1,1,"B ","H2L/H+HL","pKa(H2L/H+HL; 1) = 2.51+/-0.10",{"$nulls":9},-0.382,0.1,1,"B ","H3L/H+H2L","pKa(H3L/H+H2L; 1) = -0.38+/-0.10"]
["DTXSID8040721",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID8042137",6.675111709,"HL",13.282,0.7,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 13.28+/-0.70",null,0.361,0.5,8,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 8) = 0.36+/-0.50",{"$nulls":12},"Strong Hammet Equation"]
["DTXSID8044389",null,"HL",15.195,0.1,5,"MA","HL/H+L","pKa(HL/H+L; 5) = 15.19+/-0.10"]
["DTXSID8044915",-0.715974181,"L",{"$nulls":7},4.437,0.4,4,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 4) = 4.44+/-0.40"]
["DTXSID9020241",5.763200956,"H2L",9.764,0.2,1,"MA","H2L/H+HL","pKa(H2L/H+HL; 1) = 9.76+/-0.20",null,-0.656,0.7,9,"MB","H3L/H+H2L","Adjacent Reaction Center","pKa(H3L/H+H2L; 9) = -0.66+/-0.70",{"$nulls":6},15.838,0.46,9,"A ","HL/H+L","pKa(HL/H+L; 9) = 15.84+/-0.46",null,"Adjacent Reaction Center ; Strong Hammet Equation"]
["DTXSID9020663",null,"H3L",13.682,0.2,2,"MA","H3L/H+H2L","pKa(H3L/H+H2L; 2) = 13.68+/-0.20",{"$nulls":14},14.76,0.1,4,"A ","H2L/H+HL","pKa(H2L/H+HL; 4) = 14.76+/-0.10",{"$nulls":9},15.928,0.2,2,"A ","HL/H+L","pKa(HL/H+L; 2) = 15.93+/-0.20"]
["DTXSID9021182",null,"L",{"$nulls":7},-0.983,0.2,14,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 14) = -0.98+/-0.20"]
["DTXSID9021398",6.341993854,"L",{"$nulls":7},5.007,0.1,9,"MB","HL/H+L",null,"pKa(HL/H+L; 9) = 5.01+/-0.10"]
["DTXSID9022736",null,"L",{"$nulls":7},-1.695,0.2,3,"MB","HL/H+L","Ring Breaking","pKa(HL/H+L; 3) = -1.70+/-0.20"]
["DTXSID9023041",null,"H2L",12.994,0.5,16,"MA","H2L/H+HL","pKa(H2L/H+HL; 16) = 12.99+/-0.50",null,-1.121,0.7,11,"MB","H3L/H+H2L",null,"pKa(H3L/H+H2L; 11) = -1.12+/-0.70",{"$nulls":6},13.614,0.5,11,"A ","HL/H+L","pKa(HL/H+L; 11) = 13.61+/-0.50","Strong Hammet Equation","Strong Hammet Equation"]
["DTXSID9024015",5.121557925,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID9024063",5.488205932,"HL",10.659,0.1,8,"MA","HL/H+L","pKa(HL/H+L; 8) = 10.66+/-0.10"]
["DTXSID9024986",5.41512667,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID9027314",null,"HL",2.651,0.54,6,"MA","HL/H+L","pKa(HL/H+L; 6) = 2.65+/-0.54"]
["DTXSID9027520",4.516736619,"L",{"$nulls":7},2.196,0.1,1,"MB","HL/H+L","Adjacent Reaction Center","pKa(HL/H+L; 1) = 2.20+/-0.10"]
["DTXSID9029649",5.220375744,"L",{"$nulls":7},9.366,0.1,8,"MB","HL/H+L",null,"pKa(HL/H+L; 8) = 9.37+/-0.10",8.5,0.1,10,"B ","H2L/H+HL","pKa(H2L/H+HL; 10) = 8.50+/-0.10"]
["DTXSID9035753",null,"L",{"$nulls":7},-0.571,0.7,5,"MB","HL/H+L","Adjacent Reaction Center","pKa(HL/H+L; 5) = -0.57+/-0.70"]
["DTXSID9040718",0.827963523,"L",{"$nulls":7},3.477,0.1,1,"MB","HL/H+L",null,"pKa(HL/H+L; 1) = 3.48+/-0.10"]
["DTXSID9041362",6.592965857,"HL",13.599,0.1,10,"MA","HL/H+L","pKa(HL/H+L; 10) = 13.60+/-0.10"]
["DTXSID9041366",5.350094999,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID9044617",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID9044744",7.390228791,"HL",15.322,0.1,2,"MA","HL/H+L","pKa(HL/H+L; 2) = 15.32+/-0.10",null,8.423,0.6,2,"MB","H2L/H+HL",null,"pKa(H2L/H+HL; 2) = 8.42+/-0.60"]
["DTXSID9044821",4.949493025,{"$nulls":7},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID9046998",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]
["DTXSID9047251",null,"L",{"$nulls":7},9.121,0.1,4,"MB","HL/H+L",null,"pKa(HL/H+L; 4) = 9.12+/-0.10",5.679,0.4,5,"B ","H2L/H+HL","pKa(H2L/H+HL; 5) = 5.68+/-0.40"]
["DTXSID9048192",{"$nulls":8},"The structure does not contain ionization centers calculated by current version of ACD/pKa"]

{"sheet":"Table S10","index":10,"n_rows":3473,"n_cols":4,"rows_kept":3473,"cut":false,"hidden":false,"merged":[]}
["dtxsid","wavelength","ph","absorbance"]
["DTXSID0021626",225,3,0.575]
["DTXSID0021626",225,3,0.575]
["DTXSID0021626",225,4,0.575]
["DTXSID0021626",225,4,0.575]
["DTXSID0021626",225,5,0.525]
["DTXSID0021626",225,5,0.525]
["DTXSID0021626",225,7,0.38]
["DTXSID0021626",225,7,0.38]
["DTXSID0021626",225,8,0.415]
["DTXSID0021626",225,8,0.415]
["DTXSID0021626",225,9,0.42]
["DTXSID0021626",225,9,0.42]
["DTXSID0021626",225,10,0.41]
["DTXSID0021626",225,10,0.41]
["DTXSID0021626",260,3,0.0575]
["DTXSID0021626",260,3,0.0575]
["DTXSID0021626",260,4,0.0575]
["DTXSID0021626",260,4,0.0575]
["DTXSID0021626",260,5,0.075]
["DTXSID0021626",260,5,0.075]
["DTXSID0021626",260,7,0.075]
["DTXSID0021626",260,7,0.075]
["DTXSID0021626",260,8,0.08]
["DTXSID0021626",260,8,0.08]
["DTXSID0021626",260,9,0.075]
["DTXSID0021626",260,9,0.075]
["DTXSID0021626",260,10,0.075]
["DTXSID0021626",260,10,0.075]
["DTXSID0021834",230,3,1.025]
["DTXSID0021834",230,3,1.025]
["DTXSID0021834",230,4,1]
["DTXSID0021834",230,4,1]
["DTXSID0021834",230,5,0.95]
["DTXSID0021834",230,5,0.95]
["DTXSID0021834",230,7,0.8]
["DTXSID0021834",230,7,0.8]
["DTXSID0021834",230,8,0.85]
["DTXSID0021834",230,8,0.85]
["DTXSID0021834",230,9,0.75]
["DTXSID0021834",230,9,0.75]
["DTXSID0021834",230,10,0.8]
["DTXSID0021834",230,10,0.8]
["DTXSID0021834",320,3,1.275]
["DTXSID0021834",320,3,1.275]
["DTXSID0021834",320,4,1.25]
["DTXSID0021834",320,4,1.25]
["DTXSID0021834",320,5,1.325]
["DTXSID0021834",320,5,1.325]
["DTXSID0021834",320,7,0.85]
["DTXSID0021834",320,7,0.85]
["DTXSID0021834",320,8,0.45]
["DTXSID0021834",320,8,0.45]
["DTXSID0021834",320,9,0.25]
["DTXSID0021834",320,9,0.25]
["DTXSID0021834",320,10,0.25]
["DTXSID0021834",320,10,0.25]
["DTXSID0021834",400,3,0]
["DTXSID0021834",400,3,0]
["DTXSID0021834",400,4,0.01]
["DTXSID0021834",400,4,0.01]
["DTXSID0021834",400,5,0.04]
["DTXSID0021834",400,5,0.04]
["DTXSID0021834",400,7,1.08]
["DTXSID0021834",400,7,1.08]
["DTXSID0021834",400,8,1.95]
["DTXSID0021834",400,8,1.95]
["DTXSID0021834",400,9,1.95]
["DTXSID0021834",400,9,1.95]
["DTXSID0021834",400,10,2]
["DTXSID0021834",400,10,2]
["DTXSID0023113",226,3,0.72]
["DTXSID0023113",226,3,0.72]
["DTXSID0023113",226,4,0.72]
["DTXSID0023113",226,4,0.72]
["DTXSID0023113",226,5,0.64]
["DTXSID0023113",226,5,0.64]
["DTXSID0023113",226,7,0.52]
["DTXSID0023113",226,7,0.52]
["DTXSID0023113",226,8,0.53]
["DTXSID0023113",226,8,0.53]
["DTXSID0023113",226,9,0.49]
["DTXSID0023113",226,9,0.49]
["DTXSID0023113",226,10,0.58]
["DTXSID0023113",226,10,0.58]
["DTXSID0023113",275,3,0.38]
["DTXSID0023113",275,3,0.38]
["DTXSID0023113",275,4,0.39]
["DTXSID0023113",275,4,0.39]
["DTXSID0023113",275,5,0.385]
["DTXSID0023113",275,5,0.385]
["DTXSID0023113",275,7,0.39]
["DTXSID0023113",275,7,0.39]
["DTXSID0023113",275,8,0.385]
["DTXSID0023113",275,8,0.385]
["DTXSID0023113",275,9,0.35]
["DTXSID0023113",275,9,0.35]
["DTXSID0023113",275,10,0.38]
["DTXSID0023113",275,10,0.38]
["DTXSID0023377",230,3,0.62]
["DTXSID0023377",230,3,0.62]
["DTXSID0023377",230,4,0.63]
["DTXSID0023377",230,4,0.63]
["DTXSID0023377",230,5,0.6]
["DTXSID0023377",230,5,0.6]
["DTXSID0023377",230,7,0.39]
["DTXSID0023377",230,7,0.39]
["DTXSID0023377",230,8,0.46]
["DTXSID0023377",230,8,0.46]
["DTXSID0023377",230,9,0.46]
["DTXSID0023377",230,9,0.46]
["DTXSID0023377",230,10,0.53]
["DTXSID0023377",230,10,0.53]
["DTXSID0023377",285,3,0.16]
["DTXSID0023377",285,3,0.16]
["DTXSID0023377",285,4,0.175]
["DTXSID0023377",285,4,0.175]
["DTXSID0023377",285,5,0.175]
["DTXSID0023377",285,5,0.175]
["DTXSID0023377",285,7,0.155]
["DTXSID0023377",285,7,0.155]
["DTXSID0023377",285,8,0.155]
["DTXSID0023377",285,8,0.155]
["DTXSID0023377",285,9,0.14]
["DTXSID0023377",285,9,0.14]
["DTXSID0023377",285,10,0.16]
["DTXSID0023377",285,10,0.16]
["DTXSID0024761",235,3,0.45]
["DTXSID0024761",235,3,0.45]
["DTXSID0024761",235,4,0.8]
["DTXSID0024761",235,4,0.8]
["DTXSID0024761",235,5,1]
["DTXSID0024761",235,5,1]
["DTXSID0024761",235,7,0.92]
["DTXSID0024761",235,7,0.92]
["DTXSID0024761",235,8,0.91]
["DTXSID0024761",235,8,0.91]
["DTXSID0024761",235,9,0.85]
["DTXSID0024761",235,9,0.85]
["DTXSID0024761",235,10,0.9]
["DTXSID0024761",235,10,0.9]
["DTXSID0024761",290,3,0.1]
["DTXSID0024761",290,3,0.1]
["DTXSID0024761",290,4,0.2]
["DTXSID0024761",290,4,0.2]
["DTXSID0024761",290,5,0.25]
["DTXSID0024761",290,5,0.25]
["DTXSID0024761",290,7,0.25]
["DTXSID0024761",290,7,0.25]
["DTXSID0024761",290,8,0.3]
["DTXSID0024761",290,8,0.3]
["DTXSID0024761",290,9,0.25]
["DTXSID0024761",290,9,0.25]
["DTXSID0024761",290,10,0.3]
["DTXSID0024761",290,10,0.3]
["DTXSID0025571",226,3,0.72]
["DTXSID0025571",226,3,0.72]
["DTXSID0025571",226,4,0.7]
["DTXSID0025571",226,4,0.7]
["DTXSID0025571",226,5,0.67]
["DTXSID0025571",226,5,0.67]
["DTXSID0025571",226,7,0.52]
["DTXSID0025571",226,7,0.52]
["DTXSID0025571",226,8,0.55]
["DTXSID0025571",226,8,0.55]
["DTXSID0025571",226,9,0.57]
["DTXSID0025571",226,9,0.57]
["DTXSID0025571",226,10,0.7]
["DTXSID0025571",226,10,0.7]
["DTXSID0025571",275,3,0.15]
["DTXSID0025571",275,3,0.15]
["DTXSID0025571",275,4,0.15]
["DTXSID0025571",275,4,0.15]
["DTXSID0025571",275,5,0.15]
["DTXSID0025571",275,5,0.15]
["DTXSID0025571",275,7,0.14]
["DTXSID0025571",275,7,0.14]
["DTXSID0025571",275,8,0.16]
["DTXSID0025571",275,8,0.16]
["DTXSID0025571",275,9,0.16]
["DTXSID0025571",275,9,0.16]
["DTXSID0025571",275,10,0.25]
["DTXSID0025571",275,10,0.25]
["DTXSID0027301",230,3,0.49]
["DTXSID0027301",230,3,0.49]
["DTXSID0027301",230,4,0.47]
["DTXSID0027301",230,4,0.47]
["DTXSID0027301",230,5,0.365]
["DTXSID0027301",230,5,0.365]
["DTXSID0027301",230,7,0.215]
["DTXSID0027301",230,7,0.215]
["DTXSID0027301",230,8,0.25]
["DTXSID0027301",230,8,0.25]
["DTXSID0027301",230,9,0.24]
["DTXSID0027301",230,9,0.24]
["DTXSID0027301",230,10,0.235]
["DTXSID0027301",230,10,0.235]
["DTXSID0027301",280,3,0.33]
["DTXSID0027301",280,3,0.33]
["DTXSID0027301",280,4,0.35]
["DTXSID0027301",280,4,0.35]
["DTXSID0027301",280,5,0.33]
["DTXSID0027301",280,5,0.33]
["DTXSID0027301",280,7,0.31]
["DTXSID0027301",280,7,0.31]
["DTXSID0027301",280,8,0.365]
["DTXSID0027301",280,8,0.365]
["DTXSID0027301",280,9,0.355]
["DTXSID0027301",280,9,0.355]
["DTXSID0027301",280,10,0.34]
["DTXSID0027301",280,10,0.34]
["DTXSID0034300",245,3,1.3]
["DTXSID0034300",245,3,1.3]
["DTXSID0034300",245,4,1.35]
["DTXSID0034300",245,4,1.35]
["DTXSID0034300",245,5,1.35]
["DTXSID0034300",245,5,1.35]
["DTXSID0034300",245,7,1.25]
["DTXSID0034300",245,7,1.25]
["DTXSID0034300",245,8,1.3]
["DTXSID0034300",245,8,1.3]
["DTXSID0034300",245,9,1.35]
["DTXSID0034300",245,9,1.35]
["DTXSID0034300",245,10,1.3]
["DTXSID0034300",245,10,1.3]
["DTXSID0040127",243,3,1.3]
["DTXSID0040127",243,3,1.3]
["DTXSID0040127",243,4,1.31]
["DTXSID0040127",243,4,1.31]
["DTXSID0040127",243,5,1.28]
["DTXSID0040127",243,5,1.28]
["DTXSID0040127",243,7,1.18]
["DTXSID0040127",243,7,1.18]
["DTXSID0040127",243,8,1.16]
["DTXSID0040127",243,8,1.16]
["DTXSID0040127",243,9,1.06]
["DTXSID0040127",243,9,1.06]
["DTXSID0040127",243,10,1.18]
["DTXSID0040127",243,10,1.18]
["DTXSID0040127",300,3,0.45]
["DTXSID0040127",300,3,0.45]
["DTXSID0040127",300,4,0.45]
["DTXSID0040127",300,4,0.45]
["DTXSID0040127",300,5,0.45]
["DTXSID0040127",300,5,0.45]
["DTXSID0040127",300,7,0.975]
["DTXSID0040127",300,7,0.975]
["DTXSID0040127",300,8,1.225]
["DTXSID0040127",300,8,1.225]
["DTXSID0040127",300,9,1.15]
["DTXSID0040127",300,9,1.15]
["DTXSID0040127",300,10,1.3]
["DTXSID0040127",300,10,1.3]
["DTXSID0040127",330,3,1.75]
["DTXSID0040127",330,3,1.75]
["DTXSID0040127",330,4,1.75]
["DTXSID0040127",330,4,1.75]
["DTXSID0040127",330,5,1.7]
["DTXSID0040127",330,5,1.7]
["DTXSID0040127",330,7,0.825]
["DTXSID0040127",330,7,0.825]
["DTXSID0040127",330,8,0.275]
["DTXSID0040127",330,8,0.275]
["DTXSID0040127",330,9,0.125]
["DTXSID0040127",330,9,0.125]
["DTXSID0040127",330,10,0.15]
["DTXSID0040127",330,10,0.15]
["DTXSID0041359",230,3,0.725]
["DTXSID0041359",230,3,0.725]
["DTXSID0041359",230,4,0.725]
["DTXSID0041359",230,4,0.725]
["DTXSID0041359",230,5,0.65]
["DTXSID0041359",230,5,0.65]
["DTXSID0041359",230,7,0.54]
["DTXSID0041359",230,7,0.54]
["DTXSID0041359",230,8,0.52]
["DTXSID0041359",230,8,0.52]
["DTXSID0041359",230,9,0.65]
["DTXSID0041359",230,9,0.65]
["DTXSID0041359",230,10,0.675]
["DTXSID0041359",230,10,0.675]
["DTXSID0041359",300,3,0.04]
["DTXSID0041359",300,3,0.04]
["DTXSID0041359",300,4,0.04]
["DTXSID0041359",300,4,0.04]
["DTXSID0041359",300,5,0.0275]
["DTXSID0041359",300,5,0.0275]
["DTXSID0041359",300,7,0.55]
["DTXSID0041359",300,7,0.55]
["DTXSID0041359",300,8,0.15]
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["DTXSID9048192",260,3,0.425]
["DTXSID9048192",260,3,0.425]
["DTXSID9048192",260,4,0.41]
["DTXSID9048192",260,4,0.41]
["DTXSID9048192",260,5,0.33]
["DTXSID9048192",260,5,0.33]
["DTXSID9048192",260,7,0.36]
["DTXSID9048192",260,7,0.36]
["DTXSID9048192",260,8,0.31]
["DTXSID9048192",260,8,0.31]
["DTXSID9048192",260,9,0.33]
["DTXSID9048192",260,9,0.33]
["DTXSID9048192",260,10,0.35]
["DTXSID9048192",260,10,0.35]

{"sheet":"Table S11","index":11,"n_rows":176,"n_cols":8,"rows_kept":176,"cut":false,"hidden":false,"merged":[]}
["toxprint_bit","odds_ratio_pka","odds_ratio_ws","odds_ratio_hlc","odds_ratio_logkow","odds_ratio_vp","odds_ratio_all_fail","odds_ratio_all_pass"]
["bond:C#N_nitrile",1,null,0.393939393939394,null,1.73118279569892,null,1.36363636363636]
["bond:C#N_nitrile_generic",1.26315789473684,null,0.334415584415584,null,1.47465437788018,null,1.6030534351145]
["bond:C(=O)N_carbamate",3.12765957446809,0.248979591836735,0.393939393939394,null,0.714285714285714,null,1.36363636363636]
["bond:C(=O)N_carboxamide_(NHR)",1.17921146953405,0.139285714285714,0.344827586206897,null,1.57,null,0.701538461538462]
["bond:C(=O)N_carboxamide_(NR2)",1.34722222222222,0.718840579710145,0.477272727272727,null,null,null,1.12781954887218]
["bond:C(=O)N_carboxamide_generic",1.22058823529412,0.29181141439206,0.325396825396825,null,0.560083594566353,null,0.793522267206478]
["bond:C(=O)O_acidAnhydride",1,1.82857142857143,1.2247191011236]
["bond:C(=O)O_carboxylicAcid_alkenyl",1,null,1.2247191011236,null,5.1875]
["bond:C(=O)O_carboxylicAcid_alkyl",6.31914893617021,2.50746268656716,7.78571428571429,null,7.54022988505747]
["bond:C(=O)O_carboxylicAcid_aromatic",0.742268041237113,0.292857142857143,3.17647058823529,null,7.54022988505747,null,2.77272727272727]
["bond:C(=O)O_carboxylicAcid_generic",1.93632958801498,0.99020979020979,4.47402597402597,null,9.93788819875776,null,8]
["bond:C(=O)O_carboxylicEster_acyclic",4.91566265060241,2.71186440677966,2.71052631578947,null,0.827777777777778,null,4.78991596638655]
["bond:C(=O)O_carboxylicEster_aliphatic",2.66666666666667,3.6,4.9662447257384,null,1.41818181818182,null,2.85714285714286]
["bond:C(=O)O_carboxylicEster_alkenyl",1.34722222222222,0.718840579710145,1.65891472868217,null,2.09032258064516,null,2.77272727272727]
["bond:C(=O)O_carboxylicEster_alkyl",3.58620689655172,2.85714285714286,3.23076923076923,null,1.09285714285714,null,3.65853658536585]
["bond:C(=O)O_carboxylicEster_aromatic",0.489795918367347,0.905797101449275,0.602272727272727,null,null,null,0.213235294117647]
["bond:C(~Z)~C~Q_a-halocarbonyl",3.06185567010309,1.84057971014493,1.22727272727273,null,1.70833333333333]
["bond:C(~Z)~C~Q_a-haloether",1,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["bond:C=O_acyl_hydrazide",1,{"$nulls":5},0.445255474452555]
["bond:C=O_aldehyde_generic",null,3.71014492753623,2.47727272727273,15.9090909090909,2.578125,0.0736842105263158]
["bond:C=O_carbonyl_1_2-di",{"$nulls":4},5.1875]
["bond:C=O_carbonyl_ab-unsaturated_aliphatic_(michael_acceptors)",1,1.82857142857143,1.2247191011236,7.60869565217391,5.1875,0.0366492146596859,0.445255474452555]
["bond:C=O_carbonyl_ab-unsaturated_generic",5.21052631578947,0.905797101449275,0.602272727272727,1.48695652173913,1.0125,0.18716577540107,2.29323308270677]
["bond:C=O_carbonyl_generic",2.00472813238771,0.86812732534105,1.38164251207729,0.214117647058824,2.1850613154961,5.92307692307692,1.89659863945578]
["bond:C=S_carbonyl_thio_generic",0.494949494949495,null,null,null,2.578125,null,0.897058823529412]
["bond:CC(=O)C_ketone_aliphatic_acyclic",5.21052631578947,0.905797101449275,1.22988505747126,null,2.62903225806452,null,2.29323308270677]
["bond:CC(=O)C_ketone_aliphatic_generic",1.34722222222222,1.37867647058824,1.65891472868217,3.10909090909091,2.09032258064516,null,1.12781954887218]
["bond:CC(=O)C_ketone_alkane_cyclic",1,1.82857142857143,1.2247191011236,7.60869565217391,null,null,0.445255474452555]
["bond:CC(=O)C_ketone_alkene_cyclic_2-en-1-one_generic",null,1.82857142857143,1.2247191011236,7.60869565217391,null,null,0.445255474452555]
["bond:CC(=O)C_ketone_alkene_generic",null,1.82857142857143,1.2247191011236,7.60869565217391,null,null,0.445255474452555]
["bond:CC(=O)C_ketone_aromatic_aliphatic",3.06185567010309,0.6,0.400749063670412,null,null,null,1.35555555555556]
["bond:CC(=O)C_ketone_generic",1.80645161290323,1.04051172707889,1.01960784313725,1.68686868686869,1.1326164874552,null,1.21025641025641]
["bond:CC(=O)C_ketone_methyl_aliphatic",1,null,1.2247191011236,null,5.1875,null,0.445255474452555]
["bond:CN_amine_alicyclic_generic",1,0.6,0.400749063670412,2.50724637681159,null,null,1.35555555555556]
["bond:CN_amine_aliphatic_generic",0.516441005802708,1.3015625,1.83928571428571,0.434782608695652,1.09285714285714,null,0.808398950131234]
["bond:CN_amine_aromatic_benzidine",null,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["bond:CN_amine_aromatic_generic",0.247491638795987,0.413194444444444,0.526692350027518,null,0.849753694581281,null,0.27599486521181]
["bond:CN_amine_pri-NH2_alkyl",null,1.82857142857143,1.2247191011236,7.60869565217391]
["bond:CN_amine_pri-NH2_aromatic",0.256965944272446,0.157971014492754,0.237726098191214,null,0.474193548387097,null,0.210989010989011]
["bond:CN_amine_pri-NH2_generic",0.224376731301939,0.226890756302521,0.281733746130031,0.289224952741021,0.425219941348974,null,0.267857142857143]
["bond:CN_amine_sec-NH_alkyl",0.659863945578231,0.446428571428571,0.810606060606061,1.8695652173913,1.2734375,null,0.28921568627451]
["bond:CN_amine_sec-NH_aromatic",0.326599326599327,0.6,0.400749063670412,null,1.70833333333333,null,0.143552311435523]
["bond:CN_amine_sec-NH_generic",1,0.905797101449275,1.22988505747126,1.48695652173913,2.62903225806452,null,0.437037037037037]
["bond:CN_amine_ter-N_aliphatic",0.553571428571429,1.5530303030303,2.23493975903614,null,1.1326164874552,null,1.21025641025641]
["bond:CN_amine_ter-N_aromatic",0.319727891156463,1.86567164179104,3.85714285714286,null,1.73118279569892,null,1.36363636363636]
["bond:CN_amine_ter-N_aromatic_aliphatic",0.319727891156463,1.86567164179104,3.85714285714286,null,1.73118279569892,null,1.36363636363636]
["bond:CN_amine_ter-N_generic",0.553571428571429,1.5530303030303,2.23493975903614,null,1.1326164874552,null,1.21025641025641]
["bond:COC_ether_aliphatic",2.4336917562724,4.59375,5.26829268292683,5.66666666666667,1.28225806451613,0.344262295081967,4.25581395348837]
["bond:COC_ether_aliphatic__aromatic",0.347826086956522,0.448951048951049,0.638888888888889,0.239935587761675,0.82183908045977,null,0.459662288930582]
["bond:COC_ether_alkenyl",null,1.82857142857143,1.2247191011236,7.60869565217391,null,null,0.445255474452555]
["bond:COH_alcohol_aliphatic_generic",4.41880341880342,5.93137254901961,3.64285714285714,20.8974358974359,2.352,0.0175438596491228,2.28]
["bond:COH_alcohol_aromatic",0.827139152981849,0.0658385093167702,0.146141215106732,0.289224952741021,0.425219941348974,null,0.326468806783767]
["bond:COH_alcohol_aromatic_phenol",0.827139152981849,0.0658385093167702,0.146141215106732,0.289224952741021,0.425219941348974,null,0.326468806783767]
["bond:COH_alcohol_diol_(1_2-)",null,null,null,7.60869565217391,5.1875]
["bond:COH_alcohol_generic",1.97014925373134,1.41935483870968,1.01567398119122,9.44444444444444,1.25379170879676,0.0450097847358121,0.830636461704423]
["bond:COH_alcohol_pri-alkyl",6.62248995983936,6.64285714285714,4.2,15.7008547008547,2.42857142857143,0.0508474576271186,2.76308539944904]
["bond:COH_alcohol_sec-alkyl",2.57894736842105,11.8153846153846,7.78571428571429,6.14285714285714,2.09032258064516,0.225806451612903,2.77272727272727]
["bond:COH_alcohol_ter-alkyl",2.02040816326531,0.907142857142857,0.606741573033708,15.9090909090909,2.578125,0.0736842105263158,0.897058823529412]
["bond:CS_sulfide",1.34722222222222,0.718840579710145,0.913793103448276,null,2.09032258064516,null,1.12781954887218]
["bond:CX_halide_alkyl-Cl_dichloro_(1_1-)",1,1.82857142857143,1.2247191011236,null,5.1875,null,0.445255474452555]
["bond:CX_halide_alkyl-F_trifluoro_(1_1_1-)",1.26315789473684,0.904411764705882,0.597701149425287,null,null,null,0.545112781954887]
["bond:CX_halide_alkyl-X_aromatic_alkane",null,3.71014492753623,null,null,2.578125]
["bond:CX_halide_alkyl-X_aromatic_generic",null,3.71014492753623,null,null,2.578125]
["bond:CX_halide_alkyl-X_benzyl_alkane",0.791666666666667,1.48059701492537,1.55882352941176,null,0.62109375,null,1.6030534351145]
["bond:CX_halide_alkyl-X_benzyl_generic",null,3.71014492753623,null,null,2.578125]
["bond:CX_halide_alkyl-X_dihalo_(1_1-)",1.21276595744681,1.04051172707889,0.684385382059801,null,0.490625,null,0.518181818181818]
["bond:CX_halide_alkyl-X_ethyl",null,3.71014492753623,2.47727272727273,3.78260869565217]
["bond:CX_halide_alkyl-X_ethyl_generic",1,3.18181818181818,3.85714285714286,1.04968944099379,0.714285714285714]
["bond:CX_halide_alkyl-X_generic",1.1123595505618,1.75856929955291,1.39240506329114,0.339130434782609,0.502546689303905,null,1.13821138211382]
["bond:CX_halide_alkyl-X_primary",1,3.18181818181818,3.85714285714286,1.04968944099379,0.714285714285714]
["bond:CX_halide_alkyl-X_secondary",null,1.82857142857143,1.2247191011236]
["bond:CX_halide_alkyl-X_trihalo_(1_1_1-)",1,0.76890756302521,0.507389162561576,null,null,null,0.428571428571429]
["bond:CX_halide_aromatic-Cl_trihalo_benzene_(1_2_4-)",null,3.71014492753623,2.47727272727273,null,null,null,0.897058823529412]
["bond:CX_halide_aromatic-X_dihalo_benzene_(1_2-)",null,3.71014492753623,2.47727272727273,null,null,null,0.897058823529412]
["bond:CX_halide_aromatic-X_dihalo_benzene_(1_3-)",0.278350515463917,0.796019900497512,0.75,null,0.403645833333333,null,0.357142857142857]
["bond:CX_halide_aromatic-X_dihalo_benzene_(1_4-)",null,1.85294117647059,6.41176470588235,null,2.62903225806452,null,2.29323308270677]
["bond:CX_halide_aromatic-X_generic",0.191489361702128,1.38218390804598,1.59686888454012,null,0.968406593406594,null,0.785824345146379]
["bond:CX_halide_aromatic-X_halo_phenol_meta",null,null,1.22727272727273,null,5.32258064516129,null,0.441176470588235]
["bond:CX_halide_aromatic-X_halo_phenol_ortho",0.158249158249158,0.292857142857143,1.65891472868217,null,4.075,null,0.587064676616915]
["bond:CX_halide_aromatic-X_halo_phenol_para",null,1.85294117647059,1.22988505747126,null,null,null,0.437037037037037]
["bond:CX_halide_aromatic-X_trihalo_benzene_(1_2_3-)",null,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["bond:CX_halide_aromatic-X_trihalo_benzene_(1_3_5-)",null,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["bond:CX_halide_generic-X_dihalo_(1_2-)",0.191919191919192,3.7910447761194,2.51162790697674,1.48695652173913,null,null,2.29323308270677]
["bond:N(=O)_nitro_C",0.574468085106383,0.238095238095238,0.37984496124031,null,0.705069124423963,null,0.548172757475083]
["bond:N(=O)_nitro_aromatic",0.574468085106383,0.238095238095238,0.37984496124031,null,0.705069124423963,null,0.548172757475083]
["bond:N=N_azo_generic",1,1.82857142857143,1.2247191011236]
["bond:N=O_N-nitroso",1,{"$nulls":5},0.445255474452555]
["bond:N=O_N-nitroso_dialkyl",1,{"$nulls":5},0.445255474452555]
["bond:N=O_N-nitroso_generic",1,{"$nulls":5},0.445255474452555]
["bond:NC=O_aminocarbonyl_generic",1.22058823529412,0.29181141439206,0.325396825396825,null,0.560083594566353,null,0.793522267206478]
["bond:NC=O_urea_generic",1,0.438405797101449,0.806201550387597,null,1.28225806451613,null,1.05089058524173]
["bond:NC=O_urea_thio",1,null,null,null,5.1875]
["bond:NN_hydrazine_acyclic_(connect_noZ)",0.494949494949495,{"$nulls":5},0.218978102189781]
["bond:NO_amino_oxy_generic",2.02040816326531,{"$nulls":5},0.897058823529412]
["bond:N[!C]_amino",0.242424242424242,{"$nulls":5},0.105839416058394]
["bond:OZ_oxide_hyroxy",1,null,1.2247191011236,null,5.1875,null,0.445255474452555]
["bond:P=O_phosphate",null,1.82857142857143,null,null,5.1875]
["bond:P=O_phosphate_alkyl_ester",null,1.82857142857143,null,null,5.1875]
["bond:P=O_phosphorus_oxo",5.21052631578947,3.7910447761194,6.41176470588235,null,2.62903225806452,null,2.29323308270677]
["bond:PC_phosphorus_organo_generic",3.06185567010309,5.64705882352941,3.75862068965517,2.50724637681159,null,null,1.35555555555556]
["bond:P~S_generic",1,1.82857142857143,1.2247191011236]
["bond:S=O_sulfonyl_S_(connect_Z=2)",0.494949494949495,0.907142857142857,0.606741573033708,null,null,null,0.897058823529412]
["bond:S=O_sulfonyl_generic",0.191919191919192,0.905797101449275,0.602272727272727,null,null,null,0.437037037037037]
["bond:S~N_generic",null,0.907142857142857,0.606741573033708,null,null,null,0.218978102189781]
["bond:X[any]_halide",0.435240963855422,1.515,1.5366847826087,0.249516441005803,0.801282051282051,null,1.02435897435897]
["chain:alkaneBranch_isohexyl_pentyl_3-methyl",null,null,null,7.60869565217391]
["chain:alkaneBranch_isopropyl_C3",1.98522167487685,2.44444444444444,1.56258790436006,3.85714285714286,1.80952380952381,0.0909090909090909,1.05376344086022]
["chain:alkaneBranch_neopentyl_C5",2.06382978723404,2.36742424242424,1.55882352941176,0.91304347826087,0.62109375,null,1.6030534351145]
["chain:alkaneBranch_t-butyl_C4",1.34722222222222,0.718840579710145,0.913793103448276,null,2.09032258064516,null,1.12781954887218]
["chain:alkaneCyclic_ethyl_C2_(connect_noZ)",1.65217391304348,1.14583333333333,0.75,1.36363636363636,null,null,2.59842519685039]
["chain:alkaneCyclic_hexyl_C6",1,1.84057971014493,1.22727272727273,7.90909090909091]
["chain:alkaneCyclic_propyl_C3",1,{"$nulls":5},0.445255474452555]
["chain:alkaneLinear_butyl_C4",3.11640211640212,4.19753086419753,4.95238095238095,2.6,1.63333333333333,1.04790419161677,2.75]
["chain:alkaneLinear_decyl_C10",null,null,null,15.9090909090909,2.578125]
["chain:alkaneLinear_ethyl_C2(H_gt_1)",2.46379044684129,2.86578947368421,2.48461538461538,2.97818181818182,1.29971988795518,0.259701492537313,2.14160839160839]
["chain:alkaneLinear_ethyl_C2_(connect_noZ_CN=4)",3.08333333333333,4.21978021978022,3.25252525252525,3.29268292682927,1.48809523809524,0.2,2.7565011820331]
["chain:alkaneLinear_hexyl_C6",7.45161290322581,14,9.19277108433735,8.6,1.73118279569892,0.264864864864865,3.25954198473282]
["chain:alkaneLinear_octyl_C8",null,null,null,12.4285714285714,1.2734375]
["chain:alkaneLinear_propyl_C3",4.04347826086957,4.39111111111111,4.5,4.11794871794872,1.90743338008415,0.238709677419355,4.02352941176471]
["chain:alkeneBranch_mono-ene_2-butene",1.51546391752577,null,0.810606060606061,1.8695652173913,3.52688172043011,null,1.82089552238806]
["chain:alkeneCyclic_ethene_C_(connect_noZ)",null,null,1.2247191011236,null,5.1875,null,0.445255474452555]
["chain:alkeneCyclic_ethene_generic",0.191919191919192,0.354285714285714,0.602272727272727,1.48695652173913,2.62903225806452,null,0.895522388059702]
["chain:alkeneLinear_diene_1_2-butene",2.04166666666667,1.85294117647059,1.22988505747126,3.90909090909091,1.0125,0.18716577540107,2.29323308270677]
["chain:alkeneLinear_mono-ene_2-hexene",3.06185567010309,1.84057971014493,1.22727272727273,25,1.70833333333333,0.111111111111111,1.35555555555556]
["chain:alkeneLinear_mono-ene_allyl",2.04166666666667,1.85294117647059,1.22988505747126,3.90909090909091,1.0125,0.18716577540107,2.29323308270677]
["chain:alkeneLinear_mono-ene_ehtylene_terminal",2.57894736842105,4.81060606060606,7.78571428571429,6.14285714285714,2.09032258064516,0.225806451612903,2.77272727272727]
["chain:alkeneLinear_mono-ene_ethylene",2.57894736842105,1.37867647058824,0.913793103448276,3.10909090909091,0.838541666666667,0.225806451612903,2.77272727272727]
["chain:alkeneLinear_mono-ene_ethylene_generic",1.98522167487685,1.55718475073314,1.96153846153846,5.16289592760181,1.80952380952381,0.310344827586207,2.76308539944904]
["chain:aromaticAlkane_Ar-C-Ar",0.387755102040816,0.292857142857143,0.194756554307116,null,null,null,0.322222222222222]
["chain:aromaticAlkane_Ar-C_meta",0.250234301780694,0.473262032085561,0.310344827586207,null,null,null,0.306818181818182]
["chain:aromaticAlkane_Ar-C_ortho",0.494949494949495,0.907142857142857,0.606741573033708,null,2.578125,null,0.218978102189781]
["chain:aromaticAlkane_Ph-C1-Ph",0.242424242424242,0.446428571428571,0.297752808988764,null,null,null,0.28921568627451]
["chain:aromaticAlkane_Ph-C1_acyclic_connect_H_gt_1",0.455888068402643,0.686274509803922,0.527027027027027,null,0.271111111111111,null,0.534545454545455]
["chain:aromaticAlkane_Ph-C1_acyclic_connect_noDblBd",0.508599508599509,0.56198347107438,0.404761904761905,null,0.192982456140351,null,0.452662721893491]
["chain:aromaticAlkane_Ph-C1_acyclic_generic",0.620427881297447,0.507478632478632,0.452690166975881,null,0.33167495854063,null,0.532648569332355]
["chain:aromaticAlkane_Ph-C1_cyclic",1.26315789473684,0.904411764705882,0.597701149425287,null,null,null,0.893939393939394]
["chain:aromaticAlkane_Ph-C2",0.659863945578231,0.446428571428571,0.297752808988764,null,null,null,0.666666666666667]
["chain:aromaticAlkene_Ph-C2",1,0.6,0.400749063670412,null,null,null,1.35555555555556]
["chain:aromaticAlkene_Ph-C2_acyclic_generic",1,0.6,0.400749063670412,null,null,null,1.35555555555556]
["chain:aromaticAlkene_Ph-C2_styrene",2.02040816326531,0.907142857142857,0.606741573033708]
["chain:oxy-alkaneLinear_ethylenOxide_EO1(O)",2.02040816326531,0.907142857142857,2.47727272727273,null,2.578125]
["chain:oxy-alkaneLinear_ethyleneOxide_EO1",3.06185567010309,1.84057971014493,3.75862068965517,2.50724637681159,5.32258064516129,0.111111111111111]
["group:aminoAcid_aminoAcid_generic",1,{"$nulls":5},0.441176470588235]
["group:ligand_path_4_bidentate_aminoacetaldehyde",1,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["group:ligand_path_5_bidentate_aminopropanal",2.02040816326531,0.907142857142857,2.47727272727273,null,2.578125,null,0.897058823529412]
["ring:aromatic_benzene",0.204545454545455,0.261874197689345,0.258989310009718,0.0182328190743338,0.27307206068268,null,0.156992813709232]
["ring:aromatic_biphenyl",null,0.907142857142857,0.606741573033708,null,null,null,0.218978102189781]
["ring:aromatic_phenyl",1.12345679012346,0.823668639053254,0.688755020080321,null,0.258680555555556,null,1.28709677419355]
["ring:fused_[6_6]_naphthalene",3.06185567010309,1.84057971014493,1.22727272727273]
["ring:hetero_[5]_N_S_thiazole",1,0.6,0.400749063670412,null,null,null,1.35555555555556]
["ring:hetero_[5]_N_imidazole",1,1.82857142857143,null,null,5.1875]
["ring:hetero_[5]_N_pyrrole",1,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["ring:hetero_[5]_N_pyrrole_generic",3.06185567010309,0.6,0.400749063670412,null,null,null,1.35555555555556]
["ring:hetero_[5]_O_oxolane",0.242424242424242,1.21739130434783,0.810606060606061,1.8695652173913,null,null,0.666666666666667]
["ring:hetero_[5]_Z_1-Z",0.652777777777778,0.76890756302521,0.507389162561576,0.806763285024155,null,null,0.659090909090909]
["ring:hetero_[5]_Z_1_2-Z",null,null,1.2247191011236,null,5.1875]
["ring:hetero_[5]_Z_1_3-Z",1,0.344927536231884,0.865546218487395,null,1.75555555555556,null,0.892307692307692]
["ring:hetero_[5_6]_N_indole",1,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["ring:hetero_[5_6]_Z_generic",0.652777777777778,0.76890756302521,1.89285714285714,null,2.28571428571429,null,0.659090909090909]
["ring:hetero_[6]_N_O_1_4-oxazine_generic",1,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["ring:hetero_[6]_N_diazine_(1_3-)_generic",0.494949494949495,0.907142857142857,0.606741573033708,null,10.7096774193548,null,0.897058823529412]
["ring:hetero_[6]_N_piperidine",1,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["ring:hetero_[6]_N_pyridine",0.387755102040816,1.37867647058824,3.17647058823529,null,2.09032258064516,null,2.77272727272727]
["ring:hetero_[6]_N_pyridine_generic",0.824561403508772,1.04051172707889,1.5,null,1.1326164874552,null,2.09302325581395]
["ring:hetero_[6]_N_pyrimidine",1,1.82857142857143,1.2247191011236,null,5.1875,null,0.445255474452555]
["ring:hetero_[6]_N_triazine_generic",0.326599326599327,{"$nulls":5},0.143552311435523]
["ring:hetero_[6]_O_pyran_generic",0.494949494949495,0.907142857142857,2.47727272727273,null,2.578125,null,0.897058823529412]
["ring:hetero_[6]_Z_1-",0.734042553191489,1.01010101010101,1.69105691056911,null,1.41818181818182,null,1.70341207349081]
["ring:hetero_[6]_Z_1_3-",1.51546391752577,1.21739130434783,0.810606060606061,1.8695652173913,3.52688172043011,null,1.82089552238806]
["ring:hetero_[6]_Z_1_3_5-",0.494949494949495,{"$nulls":5},0.218978102189781]
["ring:hetero_[6]_Z_1_4-",3.06185567010309,0.6,0.400749063670412,null,null,null,1.35555555555556]
["ring:hetero_[6]_Z_generic",0.715909090909091,0.692063492063492,0.761727475800447,0.239935587761675,1.11801242236025,null,0.78]
["ring:hetero_[6_5_6]_N_carbazole",1,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["ring:hetero_[6_6]_O_benzopyran",1,1.82857142857143,1.2247191011236,null,null,null,0.445255474452555]
["ring:hetero_[6_6]_Z_generic",1,0.248979591836735,0.165329052969502,null,null,null,0.432835820895522]

{"sheet":"Table S12","index":12,"n_rows":201,"n_cols":730,"rows_kept":69,"cut":true,"hidden":false,"merged":[],"bounds":{"rows_first":31,"rows_last":7,"rows_between":31,"halvings":6}}
["dtxsid","atom:element_main_group","atom:element_metal_group_I_II","atom:element_metal_group_III","atom:element_metal_metalloid","atom:element_metal_poor_metal","atom:element_metal_transistion_metal","atom:element_noble_gas","bond:C#N_cyano_acylcyanide","bond:C#N_cyano_cyanamide","bond:C#N_cyano_cyanohydrin","bond:C#N_nitrile_ab-acetylenic","bond:C#N_nitrile_ab-unsaturated","bond:C#N_nitrile_generic","bond:C#N_nitrile_isonitrile","bond:C#N_nitrile","bond:C(~Z)~C~Q_a-haloalcohol","bond:C(~Z)~C~Q_a-halocarbonyl","bond:C(~Z)~C~Q_a-haloether","bond:C(~Z)~C~Q_a-haloketone_perhalo","bond:C(~Z)~C~Q_b-halocarbonyl","bond:C(~Z)~C~Q_haloamine_haloethyl_(N-mustard)","bond:C(~Z)~C~Q_halocarbonyl_dichloro_quinone_(1_2-)","bond:C(~Z)~C~Q_halocarbonyl_dichloro_quinone_(1_4-)","bond:C(~Z)~C~Q_halocarbonyl_dichloro_quinone_(1_5-)","bond:C(~Z)~C~Q_haloether_dibenzodioxin_1-halo","bond:C(~Z)~C~Q_haloether_dibenzodioxin_2-halo","bond:C(~Z)~C~Q_haloether_dibenzodioxin_dichloro_(2_7-)","bond:C(~Z)~C~Q_haloether_dibenzodioxin_tetrachloro_(2_3_7_8-)","bond:C(~Z)~C~Q_haloether_pyrimidine_2-halo-","bond:C(=O)N_carbamate_dithio","bond:C(=O)N_carbamate_thio","bond:C(=O)N_carbamate_thio_generic","bond:C(=O)N_carbamate","bond:C(=O)N_carboxamide_(NH2)","bond:C(=O)N_carboxamide_(NHR)","bond:C(=O)N_carboxamide_(NR2)","bond:C(=O)N_carboxamide_generic","bond:C(=O)N_carboxamide_thio","bond:C(=O)N_dicarboxamide_N-hydroxy","bond:C(=O)O_acidAnhydride","bond:C(=O)O_carboxylicAcid_alkenyl","bond:C(=O)O_carboxylicAcid_alkyl","bond:C(=O)O_carboxylicAcid_aromatic","bond:C(=O)O_carboxylicAcid_generic","bond:C(=O)O_carboxylicEster_4-nitrophenol","bond:C(=O)O_carboxylicEster_acyclic","bond:C(=O)O_carboxylicEster_aliphatic","bond:C(=O)O_carboxylicEster_alkenyl","bond:C(=O)O_carboxylicEster_alkyl","bond:C(=O)O_carboxylicEster_aromatic","bond:C(=O)O_carboxylicEster_cyclic_b-propiolactone","bond:C(=O)O_carboxylicEster_N-hydroxytriazole_(aromatic)","bond:C(=O)O_carboxylicEster_O-pentafluorophenoxy","bond:C(=O)O_carboxylicEster_thio","bond:C=N_carbodiimide","bond:C=N_carboxamidine_generic","bond:C=N_guanidine_generic","bond:C=N_imine_C(connect_H_gt_0)","bond:C=N_imine_N(connect_noZ)","bond:C=N_imine_oxy","bond:C=O_acyl_halide","bond:C=O_acyl_hydrazide","bond:C=O_aldehyde_alkyl","bond:C=O_aldehyde_aromatic","bond:C=O_aldehyde_generic","bond:C=O_carbonyl_1_2-di","bond:C=O_carbonyl_ab-acetylenic","bond:C=O_carbonyl_ab-unsaturated_aliphatic_(michael_acceptors)","bond:C=O_carbonyl_ab-unsaturated_generic","bond:C=O_carbonyl_azido","bond:C=O_carbonyl_generic","bond:C=S_acyl_thio_halide","bond:C=S_carbonyl_thio_generic","bond:CC(=O)C_ketone_aliphatic_acyclic","bond:CC(=O)C_ketone_aliphatic_generic","bond:CC(=O)C_ketone_alkane_cyclic","bond:CC(=O)C_ketone_alkane_cyclic_(C4)","bond:CC(=O)C_ketone_alkane_cyclic_(C5)","bond:CC(=O)C_ketone_alkane_cyclic_(C6)","bond:CC(=O)C_ketone_alkene_cyclic_(C6)","bond:CC(=O)C_ketone_alkene_cyclic_(C7)","bond:CC(=O)C_ketone_alkene_cyclic_2-en-1-one","bond:CC(=O)C_ketone_alkene_cyclic_2-en-1-one_generic","bond:CC(=O)C_ketone_alkene_cyclic_3-en-1-one","bond:CC(=O)C_ketone_alkene_generic","bond:CC(=O)C_ketone_aromatic_aliphatic","bond:CC(=O)C_ketone_generic","bond:CC(=O)C_ketone_methyl_aliphatic","bond:CC(=O)C_quinone_1_2-benzo","bond:CC(=O)C_quinone_1_2-naphtho","bond:CC(=O)C_quinone_1_4-benzo","bond:CC(=O)C_quinone_1_4-naphtho","bond:CN_amine_alicyclic_generic","bond:CN_amine_aliphatic_generic","bond:CN_amine_alkyl_ethanolamine","bond:CN_amine_alkyl_methanolamine","bond:CN_amine_aromatic_benzidine","bond:CN_amine_aromatic_generic","bond:CN_amine_aromatic_N-hydroxy","bond:CN_amine_pri-NH2_alkyl","bond:CN_amine_pri-NH2_aromatic","bond:CN_amine_pri-NH2_generic","bond:CN_amine_sec-NH_alkyl","bond:CN_amine_sec-NH_aromatic","bond:CN_amine_sec-NH_aromatic_aliphatic","bond:CN_amine_sec-NH_generic","bond:CN_amine_ter-N_aliphatic","bond:CN_amine_ter-N_aromatic","bond:CN_amine_ter-N_aromatic_aliphatic","bond:CN_amine_ter-N_generic","bond:CNO_amineOxide_aromatic","bond:CNO_amineOxide_dimethyl_alkyl","bond:CNO_amineOxide_generic","bond:COC_ether_aliphatic","bond:COC_ether_aliphatic__aromatic","bond:COC_ether_alkenyl","bond:COC_ether_aromatic","bond:COH_alcohol_aliphatic_generic","bond:COH_alcohol_alkene","bond:COH_alcohol_alkene_acyclic","bond:COH_alcohol_alkene_cyclic","bond:COH_alcohol_allyl","bond:COH_alcohol_aromatic","bond:COH_alcohol_aromatic_phenol","bond:COH_alcohol_benzyl","bond:COH_alcohol_diol_(1_1-)","bond:COH_alcohol_diol_(1_2-)","bond:COH_alcohol_diol_(1_3-)","bond:COH_alcohol_generic","bond:COH_alcohol_pri-alkyl","bond:COH_alcohol_sec-alkyl","bond:COH_alcohol_ter-alkyl","bond:CS_sulfide_di-","bond:CS_sulfide_dialkyl","bond:CS_sulfide","bond:CX_halide_alkenyl-Cl_acyclic","bond:CX_halide_alkenyl-Cl_dichloro_(1_1-)","bond:CX_halide_alkenyl-X_acyclic","bond:CX_halide_alkenyl-X_acyclic_generic","bond:CX_halide_alkenyl-X_dihalo_(1_1-)","bond:CX_halide_alkenyl-X_dihalo_(1_2-)","bond:CX_halide_alkenyl-X_generic","bond:CX_halide_alkenyl-X_trihalo_(1_1_2-)","bond:CX_halide_alkyl-Cl_dichloro_(1_1-)","bond:CX_halide_alkyl-Cl_ethyl","bond:CX_halide_alkyl-Cl_trichloro_(1_1_1-)","bond:CX_halide_alkyl-F_perfluoro_butyl","bond:CX_halide_alkyl-F_perfluoro_ethyl","bond:CX_halide_alkyl-F_perfluoro_hexyl","bond:CX_halide_alkyl-F_perfluoro_octyl","bond:CX_halide_alkyl-F_tetrafluoro_(1_1_1_2-)","bond:CX_halide_alkyl-F_trifluoro_(1_1_1-)","bond:CX_halide_alkyl-X_aromatic_alkane","bond:CX_halide_alkyl-X_aromatic_generic","bond:CX_halide_alkyl-X_benzyl_alkane","bond:CX_halide_alkyl-X_benzyl_generic","bond:CX_halide_alkyl-X_bicyclo[2_2_1]heptane","bond:CX_halide_alkyl-X_bicyclo[2_2_1]heptene","bond:CX_halide_alkyl-X_dihalo_(1_1-)","bond:CX_halide_alkyl-X_dihalo_(1_2-)","bond:CX_halide_alkyl-X_dihalo_(1_3)","bond:CX_halide_alkyl-X_ethyl","bond:CX_halide_alkyl-X_ethyl_generic","bond:CX_halide_alkyl-X_generic","bond:CX_halide_alkyl-X_primary","bond:CX_halide_alkyl-X_secondary","bond:CX_halide_alkyl-X_tertiary","bond:CX_halide_alkyl-X_tetrahalo_(1_1_2_2-)","bond:CX_halide_alkyl-X_trihalo_(1_1_1-)","bond:CX_halide_alkyl-X_trihalo_(1_1_2-)","bond:CX_halide_alkyl-X_trihalo_(1_2_3-)","bond:CX_halide_allyl-Cl_acyclic","bond:CX_halide_allyl-X_acyclic","bond:CX_halide_aromatic-Cl_dichloro_pyridine_(1_2-)","bond:CX_halide_aromatic-Cl_dichloro_pyridine_(1_3-)","bond:CX_halide_aromatic-Cl_dichloro_pyridine_(1_4-)","bond:CX_halide_aromatic-Cl_dichloro_pyridine_(1_5-)","bond:CX_halide_aromatic-Cl_trihalo_benzene_(1_2_4-)","bond:CX_halide_aromatic-X_biphenyl","bond:CX_halide_aromatic-X_dihalo_benzene_(1_2-)","bond:CX_halide_aromatic-X_dihalo_benzene_(1_3-)","bond:CX_halide_aromatic-X_dihalo_benzene_(1_4-)","bond:CX_halide_aromatic-X_ether_aromatic_(Ph-O-Ph)","bond:CX_halide_aromatic-X_ether_aromatic_(Ph-O-Ph)_generic","bond:CX_halide_aromatic-X_generic","bond:CX_halide_aromatic-X_halo_phenol","bond:CX_halide_aromatic-X_halo_phenol_meta","bond:CX_halide_aromatic-X_halo_phenol_ortho","bond:CX_halide_aromatic-X_halo_phenol_para","bond:CX_halide_aromatic-X_trihalo_benzene_(1_2_3-)","bond:CX_halide_aromatic-X_trihalo_benzene_(1_3_5-)","bond:CX_halide_generic-X_dihalo_(1_2-)","bond:N(=O)_nitrate_generic","bond:N(=O)_nitro_ab-acetylenic","bond:N(=O)_nitro_ab-unsaturated","bond:N(=O)_nitro_aromatic","bond:N(=O)_nitro_C","bond:N(=O)_nitro_N","bond:N[!C]_amino","bond:N=[N+]=[N-]_azide_aromatic","bond:N=[N+]=[N-]_azide_generic","bond:N=C=O_isocyanate_[O_S]","bond:N=C=O_isocyanate_generic","bond:N=C=O_isocyanate_thio","bond:N=N_azo_aliphatic_acyclic","bond:N=N_azo_aromatic","bond:N=N_azo_cyanamide","bond:N=N_azo_generic","bond:N=N_azo_oxy","bond:N=O_nitrite_neutral","bond:N=O_N-nitroso_alkyl_mono","bond:N=O_N-nitroso_dialkyl","bond:N=O_N-nitroso_generic","bond:N=O_N-nitroso","bond:NC=O_aminocarbonyl_generic","bond:NC=O_urea_generic","bond:NC=O_urea_thio","bond:NN_hydrazine_acyclic_(connect_noZ)","bond:NN_hydrazine_alkyl_generic","bond:NN_hydrazine_alkyl_H","bond:NN_hydrazine_alkyl_H2","bond:NN_hydrazine_alkyl_HH","bond:NN_hydrazine_alkyl_HH2","bond:NN_hydrazine_alkyl_N(connect_Z=1)","bond:NN=N_triazene","bond:NO_amine_hyrdroxyl","bond:NO_amino_oxy_generic","bond:OZ_oxide_hyroxy","bond:OZ_oxide_peroxy","bond:OZ_oxide","bond:P(=O)N_phosphonamide","bond:P(=O)N_phosphoramide_diamidophosphate","bond:P(=O)N_phosphoramide_monoamidophosphate","bond:P(=O)N_phosphoramide_phosphotriamide","bond:P=C_phosphorane_generic","bond:P=O_phosphate_alkyl_ester","bond:P=O_phosphate_dithio","bond:P=O_phosphate_thio","bond:P=O_phosphate_thioate","bond:P=O_phosphate_trithio_phosphorothioate","bond:P=O_phosphate","bond:P=O_phosphonate_acid","bond:P=O_phosphonate_aliphatic_ester","bond:P=O_phosphonate_alkyl_ester","bond:P=O_phosphonate_cyano","bond:P=O_phosphonate_ester","bond:P=O_phosphonate_thio_dimethyl_methylphosphonothionate","bond:P=O_phosphonate_thio_acid","bond:P=O_phosphonate_thio_O_S-dimethyl_methylphosphonothioate","bond:P=O_phosphonate_thio_phosphonotrithioate","bond:P=O_phosphonate","bond:P=O_phosphorus_oxo","bond:PC_phosphine_organo_generic","bond:PC_phosphorus_organo_generic","bond:PO_phosphine_oxy","bond:PO_phosphine_oxy_generic","bond:PO_phosphite_generic","bond:PO_phosphite","bond:P~N_generic","bond:P~S_generic","bond:QQ(Q~O_S)_sulfhydride","bond:QQ(Q~O_S)_sulfide_di-","bond:QQ(Q~O_S)_sulfur_oxide","bond:quatN_alkyl_acyclic","bond:quatN_ammonium_inorganic","bond:quatN_b-carbonyl","bond:quatN_generic","bond:quatN_trimethyl_alkyl_acyclic","bond:quatP_phosphonium","bond:quatS","bond:S(=O)N_sulfonamide_ab-acetylenic","bond:S(=O)N_sulfonamide_ab-unsaturated","bond:S(=O)N_sulfonamide","bond:S(=O)N_sulfonylamide","bond:S(=O)O_sulfonate","bond:S(=O)O_sulfonicAcid_acyclic_(chain)","bond:S(=O)O_sulfonicAcid_anion","bond:S(=O)O_sulfonicAcid_cyclic_(ring)","bond:S(=O)O_sulfonicAcid_generic","bond:S(=O)O_sulfonicEster_acyclic_(S-C(ring))","bond:S(=O)O_sulfonicEster_acyclic_S-C_(chain)","bond:S(=O)O_sulfonicEster_aliphatic_(S-C)","bond:S(=O)O_sulfonicEster_alkyl_O-C_(H=0)","bond:S(=O)O_sulfonicEster_alkyl_S-C","bond:S(=O)O_sulfonicEster_cyclic_S-(any_in_ring)","bond:S(=O)O_sulfonyl_triflate","bond:S(=O)O_sulfuricAcid_generic","bond:S(=O)X_sulfonylhalide_fluoride","bond:S(=O)X_sulfonylhalide","bond:S=O_sulfonyl_a_b-acetylenic","bond:S=O_sulfonyl_a_b-unsaturated","bond:S=O_sulfonyl_cyanide","bond:S=O_sulfonyl_generic","bond:S=O_sulfonyl_S_(connect_Z=2)","bond:S=O_sulfoxide","bond:S~N_generic","bond:Se~Q_selenium_oxo","bond:Se~Q_selenium_thio","bond:Se~Q_selenium_thioxo","bond:Se~Q_selenocarbon","bond:Se~Q_selenohalide","bond:X[any]_halide","bond:X[any_!C]_halide_inorganic","bond:X~Z_halide-[N_P]_heteroatom","bond:X~Z_halide-[N_P]_heteroatom_N","bond:X~Z_halide-[N_P]_heteroatom_N_generic","bond:X~Z_halide-[O_S]_heteroatom","bond:X~Z_halide_oxo","bond:metal_group_I_II_Ca_oxy_oxo","bond:metal_group_I_II_oxo","bond:metal_group_I_II_oxy","bond:metal_group_III_other_Al_generic","bond:metal_group_III_other_Al_halide","bond:metal_group_III_other_Al_organo","bond:metal_group_III_other_Al_oxo","bond:metal_group_III_other_Al_oxy","bond:metal_group_III_other_Bi_generic","bond:metal_group_III_other_Bi_halide","bond:metal_group_III_other_Bi_organo","bond:metal_group_III_other_Bi_oxo","bond:metal_group_III_other_Bi_oxy","bond:metal_group_III_other_Bi_sulfide","bond:metal_group_III_other_Bi_sulfide(II)","bond:metal_group_III_other_generic","bond:metal_group_III_other_generic_oxo","bond:metal_group_III_other_generic_oxy","bond:metal_group_III_other_In_generic","bond:metal_group_III_other_In_halide","bond:metal_group_III_other_In_oxy","bond:metal_group_III_other_In_phosphide_arsenide","bond:metal_group_III_other_Pb_generic","bond:metal_group_III_other_Pb_halide","bond:metal_group_III_other_Pb_organo","bond:metal_group_III_other_Pb_oxo","bond:metal_group_III_other_Pb_oxy","bond:metal_group_III_other_Pb_sulfide","bond:metal_group_III_other_Pb_sulfide(II)","bond:metal_group_III_other_Sn_generic","bond:metal_group_III_other_Sn_halide","bond:metal_group_III_other_Sn_organo","bond:metal_group_III_other_Sn_oxo","bond:metal_group_III_other_Sn_oxy","bond:metal_group_III_other_Sn_sulfide","bond:metal_group_III_other_Sn_sulfide(II)","bond:metal_group_III_other_Th_generic","bond:metal_group_III_other_Th_halide","bond:metal_group_III_other_Th_oxo","bond:metal_metalloid_alkylSiloxane","bond:metal_metalloid_As_generic","bond:metal_metalloid_As_halide","bond:metal_metalloid_As_organo","bond:metal_metalloid_As_oxo","bond:metal_metalloid_As_oxy","bond:metal_metalloid_As_sulfide","bond:metal_metalloid_As_sulfide(II)","bond:metal_metalloid_B_generic","bond:metal_metalloid_B_halide","bond:metal_metalloid_B_organo","bond:metal_metalloid_B_oxo","bond:metal_metalloid_B_oxy","bond:metal_metalloid_oxo","bond:metal_metalloid_oxy","bond:metal_metalloid_Sb_generic","bond:metal_metalloid_Sb_halide","bond:metal_metalloid_Sb_organo","bond:metal_metalloid_Sb_oxo","bond:metal_metalloid_Sb_oxy","bond:metal_metalloid_Sb_sulfide","bond:metal_metalloid_Sb_sulfide(II)","bond:metal_metalloid_Si_generic","bond:metal_metalloid_Si_halide","bond:metal_metalloid_Si_organo","bond:metal_metalloid_Si_oxo","bond:metal_metalloid_Si_oxy","bond:metal_metalloid_Te_generic","bond:metal_metalloid_Te_halide","bond:metal_metalloid_Te_organo","bond:metal_metalloid_Te_oxo","bond:metal_metalloid_Te_oxy","bond:metal_metalloid_Te_sulfide","bond:metal_metalloid_Te_sulfide(II)","bond:metal_metalloid_trimethylsilane","bond:metal_transition_Ag_oxy_oxo","bond:metal_transition_Cd_generic","bond:metal_transition_Cd_halide","bond:metal_transition_Cr_generic","bond:metal_transition_Cr_oxo","bond:metal_transition_Cr_oxy","bond:metal_transition_Cu_generic","bond:metal_transition_Cu_oxy_oxo","bond:metal_transition_Fe_generic","bond:metal_transition_Hg_generic","bond:metal_transition_Hg_halide","bond:metal_transition_Hg_organo","bond:metal_transition_Hg_oxo","bond:metal_transition_Hg_oxy","bond:metal_transition_Hg_sulfide","bond:metal_transition_Hg_sulfide(II)","bond:metal_transition_Mn_generic","bond:metal_transition_Mn_oxy_oxo","bond:metal_transition_Mo_oxy_oxo","bond:metal_transition_Mo_sulfide","bond:metal_transition_oxo","bond:metal_transition_oxy","bond:metal_transition_Pt_generic","bond:metal_transition_Pt_halide","bond:metal_transition_Pt_nitrogen","bond:metal_transition_Pt_organo","bond:metal_transition_Pt_oxy","bond:metal_transition_Ti_generic","bond:metal_transition_Ti_organo","bond:metal_transition_Ti_oxo","bond:metal_transition_Ti_oxy","bond:metal_transition_Tl_halide","bond:metal_transition_V_generic","bond:metal_transition_V_oxo","bond:metal_transition_V_oxy","bond:metal_transition_W_generic","bond:metal_transition_W_oxo","bond:metal_transition_Zn_generic","bond:metal_transition_Zn_phosphide","chain:alkaneBranch_isopropyl_C3","chain:alkaneBranch_t-butyl_C4","chain:alkaneBranch_neopentyl_C5","chain:alkaneBranch_isohexyl_pentyl_3-methyl","chain:alkaneBranch_isooctyl_heptyl_3-methyl","chain:alkaneBranch_isooctyl_hexyl_2-ethyl","chain:alkaneBranch_isooctyl_hexyl_2-methyl","chain:alkaneBranch_isono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