Molecule Name,Compound ID,SMILES,Aqueous Solubility (uM),Human PPB (%),HLM CLint (uL/min/mg protein),Rat Hepatocyte CLint (uL/min/10x6 cells),LogD 7.4,Schistosome Adult severity scores (10 uM) 3 h,Schistosome Adult severity scores (10 uM) 5 h,Schistosome Adult severity scores (10 uM) 6 h,Schistosome Adult severity scores (10 uM) 24 h,Schistosome Adult severity scores (10 uM) 48 h,Adult Severity Score Comment,T cruzi pEC50,T cruzi pEC50 Standard Deviation (±),CSIC L. donovani pEC50,CSIC L. donovani pEC50 Standard Deviation (±),L6 pTC50,L6 pTC50 Standard Deviation (±),CSIC THP-1 pTC50,THP-1 pTC50,THP-1 pTC50 Standard Deviation (±),T brucei pEC50,T brucei pEC50 Standard Deviation (±),MRC5 pTC50,MRC5 pTC50 Standard Deviation (±)
NEU-0001143,1,N#Cc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1,< 0.1,98,210,66,3.6,0,,0,0,0,,,,,,> 6.2,0,> 6.7,,0,8.2,0.02,< 4.3,0
,3,ClC1=NN=CC=C1,,,,,,,,,,,,,,,,,,,,,,,,
NEU-0001170,9,CN(C)CC(O)COc1ccc(Nc2nccc(n2)-c2cnn3nc(ccc23)N2CCOCC2)cc1,,,,,,,,,,,,,,,,,,,,,6.7,0.01,,
,11,ClC1=NC=CC(C2=C(C=CC=C3)N3N=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,15,BrC1=C2N(N=C1)N=CC=C2,,,,,,,,,,,,,,,,,,,,,,,,
NEU-0005297,17,N#CC1=CC=CC(NC2=CC=CC(=C2)C2=C3C=CC=NN3N=C2)=C1,0.7,99,300,82,4.2,,,,,,,4.9,0.038,< 5.3,0,4.6,0.016,< 4.3,,0,5.4,0.04,4.7,0.02
,25,ClC1=NC(C)=CC(C2=C(C=CC=N3)N3N=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,27,ClC1=NC=C(C)C(C2=C(C=CC=N3)N3N=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,28,ClC1=CC=CC(B2OC(C)(C)C(C)(C)O2)=C1,,,,,,,,,,,,,,,,,,,,,,,,
,29,ClC1=CC=CC(C2=C(C=CC=N3)N3N=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,30,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2)=C1,,,,,,,,,,,,,,,,,,,,,,,,
NEU-0002443,10a,Clc1ccc(CNc2nccc(n2)-c2cnn3ncccc23)cc1,2,99,> 300,94,4.1,,,,,,,< 4.7,0,< 5.7,0,,,4.7,,0.03,5.2,0.08,< 4.3,0
NEU-0002250,10b,C(CNC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1)CN1CCOCC1,950,40,12,38,1.3,0,,0,0,0,,< 4.7,0,< 5.3,0,< 4.8,0,4.7,,0.01,4.8,0.01,< 4.3,0
NEU-0001130,10c,C1CC1Nc1nccc(n1)-c1cnn2ncccc12,,,,,,,,,,,,,,,,,,,,,6.4,0.11,,
NEU-0002429,10d,C1CC1Nc1nccc(n1)-c1cnn2nc(ccc12)N1CCOCC1,15,83,33.2,28.9,2.8,,,,,,,4.7,0,< 5.3,0,< 4.3,0,4.3,,0.01,6.4,0.09,,
NEU-0001150,10e,N(c1ccccc1)c1nccc(n1)-c1cnn2ncccc12,0.8,96,> 300,62,3.1,,,,,,,> 9.0,0,,,> 6.2,0,> 6.7,,0,7.4,0.07,< 4.3,0
NEU-0004355,10f,FC(F)(F)C1=CC=C(C=C1)C1=NN2N=CC=CC2=C1C1=CC=NC(NC2=CC=CC=C2)=N1,< 0.3,> 99,16,10,> 4.3,,,,,,,< 4.7,0,5.7,0.032,4.6,0.094,4.9,,0.02,5.3,0.07,< 4.3,0
NEU-0002612,10g,CC1=C(NC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2)C=CC=C1,38,96,250,43,3.4,,,,,,,5.1,0.035,< 6.3,0,5.5,0.033,5.1,,0.07,5.7,0.02,< 4.3,0
NEU-0004784,10h,[O-][N+](=O)C1=CC=CC(NC2=NC=CC(=N2)C2=C3C=CC=NN3N=C2)=C1,6,98.7,> 300,59.3,3.8,,,,,,,0,0,,,> 6.2,0,> 6.2,,0,8.2,0.03,,
NEU-0001167,10i,COc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1,,,,,,0,,0,0,2,,,,,,> 6.2,0,> 6.7,,0,7.6,0.07,,
NEU-0002468,10j,COc1ccc2c(cnn2n1)-c1ccnc(Nc2cccc(OC(F)(F)F)c2)n1,,,,,,,,,,,,,,,,,,,,,5.7,0.11,,
NEU-0001153,10k,COc1cc(Nc2nccc(n2)-c2cnn3ncccc23)cc(OC)c1,,,,,,,,,,,,,,,,,,,,,7.2,0.01,,
NEU-0001169,10l,Cc1cc(C)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1,,,,,,,,,,,,,,,,,,,,,6.1,0.1,,
NEU-0001165,10m,Fc1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1F,,,,,,,,,,,,,,,,,,,,,6.8,0.06,,
NEU-0005010,10n,FC1=C(F)C=C(NC2=NC=CC(=N2)C2=C3C=CC=NN3N=C2C2CC2)C=C1,0.1,99.67,120,33.6,4.6,,,,,,,< 4.7,0,,,4.3,0,< 4.3,,0,6.1,0.07,,
NEU-0001149,10o,C1COc2cc(Nc3nccc(n3)-c3cnn4ncccc34)ccc2O1,,,,,,,,,,,,,,,,,,,,,7.2,0.05,,
NEU-0002480,10p,FC(F)(F)c1cccc(c1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1,,,,,,,,,,,,,,,,,,,,,5.8,0.13,,
NEU-0002482,10q,COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1,,,,,,,,,,,,,,,,,,,,,6,0.17,,
NEU-0001155,10r,CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1C(F)(F)F,,,,,,,,,,,,,,,,,,,,,7,0.06,,
NEU-0002251,10s,CC(C)(C)C1=CC=C(NC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2)C=C1,0.4,100,8.8,70,5,2,,2,2,2,,5.2,0.055,< 5.3,0,< 5.3,0,4.9,,0.03,6.2,0.08,5.7,0.17
NEU-0002490,10t,Cc1ccc2c(c(nn2n1)-c1ccccc1)-c1ccnc(Nc2cccc(c2)C(F)(F)F)n1,,,,,,,,,,,,,,,,,,,,,5.6,0.08,,
NEU-0004409,12a,C1CC1NC1=NC(=CC=N1)C1=C2C=CC=CN2N=C1,64,91,75,160,2.9,,,,,,,5,0.008,< 5.3,0,4.5,0.043,4.8,,0.06,6,0.02,< 4.3,0
NEU-0004408,12b,N(C1=CC=CC=C1)C1=NC(=CC=N1)C1=C2C=CC=CN2N=C1,2,99,> 300,76,4,,,,,,,5.8,0.034,< 5.3,0,5.5,0.011,5.8,,0.11,6.6,0.02,< 4.3,0
NEU-0004393,12c,COC1=CC=CC(NC2=NC(=CC=N2)C2=C3C=CC=CN3N=C2)=C1,18,> 99,220,140,4.3,,,,,,,< 4.7,0,< 6.3,0,5.4,0.091,5.3,,0.07,6.6,0.05,< 4.3,0
NEU-0004406,12d,N#CC1=CC=CC(NC2=NC(=CC=N2)C2=C3C=CC=CN3N=C2)=C1,< 0.9,99,,63,> 3.9,,,,,,,< 4.7,0,< 5.3,0,4.3,0.009,> 6.2,,0,7,0.02,< 4.3,0
,14a,O=C(OC)C1=C2N(N=C1)N=CC=C2,,,,,,,,,,,,,,,,,,,,,,,,
,14b,O=C(O)C1=C2N(N=C1)N=CC=C2,,,,,,,,,,,,,,,,,,,,,,,,
NEU-0004904,16a,C1=NN2N=CC=CC2=C1C1=CC=CC=C1,850,91,> 300,66,2.8,,,,,,,< 4.7,0,< 5.3,0,< 4.3,0,< 4.3,,0,< 4.4,0,< 4.3,0
,16b,ClC1=CC=CC(C2=C(C=CC=N3)N3N=C2)=C1,,,,,,,,,,,,,,,,,,,,,,,,
NEU-0004903,18a,C1=NN2N=CC=CC2=C1C1=NC=CC=C1,> 1000,61,170,57,1.9,,,,,,,< 4.7,0,< 5.3,0,< 4.3,0.015,< 4.3,,0,< 4.4,0,< 4.3,0
NEU-0005053,18b,N#CC1=CC=CC(NC2=CC=CC(=N2)C2=C3C=CC=NN3N=C2)=C1,0.6,99,280,84,4.1,,,,,,,< 4.7,0,< 5.3,0,< 4.3,0,< 4.3,,0,6.2,0.02,< 4.3,0
NEU-0004902,18c,C1=NN2N=CC=CC2=C1C1=CC=NC=C1,990,86,37,5,1.2,,,,,,,< 4.7,0,< 5.3,0,4.4,0.015,4.5,,0.19,< 4.4,0,< 4.3,0
NEU-0004972,18d,N#CC1=CC=CC(NC2=NC=CC(=C2)C2=C3C=CC=NN3N=C2)=C1,0.3,99,> 300,87,3.7,,,,,,,6,0.03,< 5.3,0,5.7,0.29,5.7,,0.06,6.6,0.08,< 4.3,0
NEU-0005299,19a,CC1=CC(=NC(NC2=CC(=CC=C2)C#N)=N1)C1=C2C=CC=NN2N=C1,0.8,97,56,17,4,,,,,,,< 4.7,0,,,< 4.3,0,< 4.3,,0,< 4.4,0,< 4.3,0
NEU-0005321,19b,CC1=CN=C(NC2=CC(=CC=C2)C#N)N=C1C1=C2C=CC=NN2N=C1,0.2,99,170,80,4,,,,,,,0,0,,,> 6.2,0,> 6.2,,0,7,0.09,< 4.3,0
NEU-0002120,20a,N#CC1=CC=CC(OC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2)=C1,2,90,13,41,2.4,,,,,,,< 5.0,0,< 5.0,0,,,4.6,,0,< 4.7,0,< 4.3,0
NEU-0005957,20b,CN(C1=CC(=CC=C1)C#N)C1=NC(=CC=N1)C1=C2C=CC=NN2N=C1,4,96,200,240,3,,,,,,,,,,,5.27,0.0231,,,,5.9,0.1,< 4.6,0
NEU-0004468,20c,FC(F)(F)C1=CC=CC(NC2=NC=CC(=N2)C2=C3C=CC=NN3N=C2)=C1,3,100,76,30,> 4.3,,,,,,,7.2,0.081,,,> 6.2,0,> 6.2,,0,7.6,0.09,< 4.3,0
NEU-0005037,20d,FC1=C(NC2=NC=CC(=N2)C2=C3C=CC=NN3N=C2)C=CC=C1C#N,0.4,,180,50,3,,,,,,,0,0,,,6.2,0.13,> 6.2,,0,7.2,0.05,< 4.3,0
NEU-0005038,20e,FC1=CC=C(C=C1NC1=NC=CC(=N1)C1=C2C=CC=NN2N=C1)C#N,1.4,,240,57,3.1,,,,,,,6.3,0.047,,,> 6.2,0,> 6.2,,0,7.3,0.01,< 4.3,0
NEU-0005042,20f,N(C1=NC=CC=C1)C1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,7,93,300,43,2.4,,,,,,,5.4,0.015,< 5.3,0,5.4,0.055,5.6,,0.03,6,0.02,< 4.3,0
NEU-0004932,20g,N(C1=CN=CC=C1)C1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,6,89,69,5,2.5,,,,,,,0,0,,,> 6.2,0,> 6.2,,0,7.7,0.05,< 4.3,0
NEU-0005039,20h,N(C1=CC=NC=C1)C1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,350,41,3,3.5,-0.6,,,,,,,< 4.8,0,< 5.4,0,< 4.4,0,< 4.4,,0,5.3,0.01,< 4.4,0
NEU-0005391,20i,N(C1=CN=CN=C1)C1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,26,84,32,35,2,,,,,,,6.4,0.051,,,< 5.6,0,6.2,,0.14,7,0.05,< 4.6,0
NEU-0005392,20j,N(C1=CN=NC=C1)C1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,840,44,3,1.3,-0.6,,,,,,,< 4.7,0,,,< 4.3,0,< 4.3,,0,5.2,0.13,< 4.3,0
NEU-0005298,20k,CC1=NC=C(NC2=NC=CC(=N2)C2=C3C=CC=NN3N=C2)C=C1,5,92,180,38,2.9,,,,,,,6.9,0.014,,,> 6.2,0,> 6.2,,0,7.7,0.02,< 4.3,0
NEU-0002125,20l,OCCCNC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1,170,59,25,190,1.3,,,,,,,< 5.0,0,,,,,5.7,,0.06,5.9,0.14,< 4.3,0
NEU-0002119,20m,C=CC(=O)NC1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,1,,110,> 300,> 3.8,,,,,,,5.3,0.11,,,,,4.7,,0.031,5.3,0.17,< 4.3,0
NEU-0005040,20n,NC1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,360,58,34,31,1,,,,,,,4.8,0.02,< 5.3,0,5,0.046,5.4,,0.07,4.8,0.05,< 4.3,0
NEU-0005041,20o,CNC1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,270,86,220,56,1.7,,,,,,,4.7,0,< 5.3,0,4.6,0.031,5.1,,0.03,5.3,0.03,< 4.3,0
NEU-0004469,20p,CC(C)NC1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,88,85,> 300,98,2.6,,,,,,,5.6,0.071,< 5.7,0,5.5,0.038,5.4,,0.12,6.3,0.11,< 4.3,0
NEU-0004937,20q,C1CCC(CC1)NC1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,2,97,240,140,3.7,,,,,,,0,0,< 5.3,0,5.3,0.085,6.1,,0.01,6.8,0.02,< 4.3,0
NEU-0004449,20r,OC1CCC(CC1)NC1=NC=CC(=N1)C1=C2C=CC=NN2N=C1,54,68,14,8.7,2,1,,1,0,0,,6.4,0.027,,,> 6.2,0.068,6.2,,0.011,6.8,0.06,< 4.3,0
NEU-0004424,21a,COC1=CC=C(C=C1)C1=NN2N=CC=CC2=C1C1=CC=NC(NC2=CC(=CC=C2)C#N)=N1,,,,,,,,,,,,5.4,0.026,5.9,0.2,< 4.9,0,< 4.9,,0,5.9,0.01,< 4.9,0
NEU-0005942,21b,FC(F)(F)C1=CC=C(C=C1)C1=NN2N=CC=CC2=C1C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1,0.2,97,16,37,4.8,,,,,,,,,,,< 4.30,0,,< 4.30,0,6.2,0.08,< 4.3,0
NEU-0005953,21c,CC(C)(O)C1=NN2N=CC=CC2=C1C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1,12,95,46,25,2.8,,,,,,,,,,,< 4.30,0,,,,4.9,0.04,< 4.3,0
NEU-0004849,21d,OCC1=NN2N=CC=CC2=C1C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1,20,93,240,63,2.5,,,,,,,< 4.7,0,< 5.3,0,< 4.3,0,< 4.3,,0,6.5,0.05,< 4.3,0
NEU-0004925,21e,COCC1=NN2N=CC=CC2=C1C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1,0.9,99,> 300,53,3.3,0,,0,0,0,,5,0.009,,,4.9,0.034,< 4.3,,0,6.2,0.07,< 4.3,0
NEU-0004926,21f,CC(O)C1=NN2N=CC=CC2=C1C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1,2,,150,27,2.9,1,,0,0,0,,< 4.7,0,,,,,< 4.3,,0,6.1,0.07,< 4.3,0
NEU-0004934,21g,CC(C)C1=NN2N=CC=CC2=C1C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1,28,,100,83,4.4,,,,,,,5.1,0.02,,,4.7,0.025,4.3,,0.043,6.2,0.04,4.5,0.03
NEU-0004936,21h,N#CC1=CC=CC(NC2=NC=CC(=N2)C2=C3C=CC=NN3N=C2C2CC2)=C1,11,> 99,80,18,> 4.2,,,,,,,6,0.061,,,4.9,0.024,< 4.3,,0,6.7,0.05,< 4.3,0
NEU-0004425,22a,C1CN(CCO1)C1=NN2N=CC(=C2C=C1)C1=CC=NC(NC2=CC=CC=C2)=N1,< 0.9,98,74,37,4,,,,,,,5.5,0.015,< 5.3,0,5.2,0.079,< 5.3,,0,7.5,0.08,< 4.3,0
NEU-0004426,22b,COC1=CC=CC(NC2=NC(=CC=N2)C2=C3C=CC(=NN3N=C2)N2CCOCC2)=C1,< 1,99,72,47,4.1,,,,,,,< 4.7,0,< 5.3,0,5.4,0.099,5.3,,0.003,7.7,0.06,< 4.3,0
NEU-0004427,22c,N#CC1=CC=CC(NC2=NC(=CC=N2)C2=C3C=CC(=NN3N=C2)N2CCOCC2)=C1,< 19,,100,66,> 3.7,,,,,,,6.1,0.013,,,>6.0,0,6.1,,0.004,8.3,0.13,< 4.6,0
NEU-0004848,22d,COC1=NN2N=CC(=C2C=C1)C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1,,,,,,,,,,,,< 4.7,0,< 5.6,0,< 4.3,0,< 4.6,,0,7.1,0.03,< 4.3,0
NEU-0004990,23a,COC1=NN2N=C(CO)C(=C2C=C1)C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1,0.4,99,45,170,3.6,,,,,,,< 4.7,0,,,< 4.3,0,< 4.3,,0,7.2,0.06,< 4.3,0
NEU-0004971,23b,OCC1=NN2N=C(C=CC2=C1C1=NC(NC2=CC(=CC=C2)C#N)=NC=C1)N1CCOCC1,< 0.3,100,24,74,3.3,,,,,,,< 4.7,0,< 5.3,0,,,< 4.3,,0,6.8,0.01,< 4.3,0
NEU-0005135,23c,N#CC1=CC=CC(NC2=NC=CC(=N2)C2=C3C=CC(=NN3N=C2C2CC2)N2CCOCC2)=C1,0.4,100,49,,,,,,,,,5.4,0.045,< 5.3,0,4.7,0.041,< 4.3,,0,7.1,0.1,< 4.3,0
NEU-0005130,23d,C1CC1C1=NN2N=CC=CC2=C1C1=NC(NC2=CN=CC=C2)=NC=C1,20,98,60,16,3.3,,,,,,,5.5,0.039,,,4.5,0.029,< 4.3,,0,6.8,0.13,< 4.3,0
NEU-0005394,23e,COC1=NN2N=CC(=C2C=C1)C1=NC(NC2=CN=CC=C2)=NC=C1,,97,120,15,3.4,,,,,,,5.3,0.029,,,< 4.3,0,4.8,,0.14,7.2,0.04,< 4.3,0
NEU-0005393,23f,COC1=NN2N=C(CO)C(=C2C=C1)C1=NC(NC2=CN=CC=C2)=NC=C1,13,94,22,70,2.5,,,,,,,< 4.7,0,,,< 4.3,0,< 4.3,,0,6.6,0.03,< 4.3,0
NEU-0005397,23g,COC1=NN2N=C(C3CC3)C(=C2C=C1)C1=NC(NC2=CN=CC=C2)=NC=C1,,100,230,110,3.6,,,,,,,< 4.7,0,,,< 4.3,0,< 4.3,,0,7.2,0.05,< 4.3,0
NEU-0005129,23h,C1CC1C1=NN2N=C(C=CC2=C1C1=NC(NC2=CN=CC=C2)=NC=C1)N1CCOCC1,2,99,110,45,3.8,,,,,,,5.4,0.015,,,4.4,0.038,< 4.3,,0,6.8,0.03,< 4.3,0
NEU-0005131,23i,C1CN(CCO1)C1=NN2N=CC(=C2C=C1)C1=NC(NC2=CN=CC=C2)=NC=C1,0.8,94,53,13,3.1,,,,,,,5.6,0.2,,,5.1,0.045,,,,7.9,0.08,< 4.3,0
NEU-0004803,23j,OC1CCC(CC1)NC1=NC=CC(=N1)C1=C2C=CC(=NN2N=C1)N1CCOCC1,7,88,7.3,14,2.6,,,,,,,5,0.014,< 6.3,0,5,0.075,5.1,,0.035,6.8,0.07,< 4.3,0
NEU-0005395,23k,COC1=NN2N=CC(=C2C=C1)C1=NC(NC2CCC(O)CC2)=NC=C1,8.2,85,52,90,2.6,,,,,,,5.4,0.023,,,4.5,0.019,4.9,,0.1,6.3,0.04,< 4.3,0
NEU-0005396,23l,COC1=NN2N=C(C3CC3)C(=C2C=C1)C1=NC(NC2CCC(O)CC2)=NC=C1,,95,100,50,3.4,,,,,,,4.9,0.026,,,< 4.3,0,< 4.3,,0,6.3,0.04,< 4.3,0
NEU-0005415,23m,COC1=NN2N=C(CO)C(=C2C=C1)C1=NC(NC2CCC(O)CC2)=NC=C1,,,,,,,,,,,,< 4.7,0,,,< 4.3,0,< 4.3,,0,5.3,0.03,< 4.3,0
,24a,ClC1=NC(C)=CC(C#C[Si](C)(C)C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,24b,ClC1=NC(C)=CC(C#C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,26a,ClC1=NC=C(C)C(C#C[Si](C)(C)C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,26b,ClC1=NC=C(C)C(C#C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,4a,C1(N2CCOCC2)=NN=CC=C1,,,,,,,,,,,,,,,,,,,,,,,,
,4b,COC1=NN=CC=C1,,,,,,,,,,,,,,,,,,,,,,,,
,6a,ClC1=NC=CC(C#C[Si](C)(C)C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6b,ClC1=NC=CC(C#C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6c,ClC1=NC=CC(C#CC2=CC=C(C(F)(F)F)C=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6d,ClC1=NC=CC(C#CC2CC2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6e,ClC1=NC=CC(C#CC2=CC=C(OC)C=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6f,ClC1=NC=CC(C#CC(C)(O)C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6g,ClC1=NC=CC(C#CCO)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6h,ClC1=NC=CC(C#CCOC)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6i,ClC1=NC=CC(C#CC(C)O)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,6j,ClC1=NC=CC(C#CC(C)C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7a,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7b,ClC1=NC=CC(C2=C(C=CC(N3CCOCC3)=N4)N4N=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7c,ClC1=NC=CC(C2=C(C=CC(OC)=N3)N3N=C2)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7d,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2C4=CC=C(C(F)(F)F)C=C4)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7e,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2C4CC4)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7f,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2C4=CC=C(OC)C=C4)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7g,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2C(C)(C)O)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7h,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2CO)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7i,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2COC)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7j,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2C(C)O)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7k,ClC1=NC=CC(C2=C(C=CC=N3)N3N=C2C(C)C)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7l,ClC1=NC=CC(C2=C(C=CC(OC)=N3)N3N=C2CO)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7m,ClC1=NC=CC(C2=C(C=CC(N3CCOCC3)=N4)N4N=C2CO)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7n,ClC1=NC=CC(C2=C(C=CC(OC)=N3)N3N=C2C4CC4)=N1,,,,,,,,,,,,,,,,,,,,,,,,
,7o,ClC1=NC=CC(C2=C(C=CC(N3CCOCC3)=N4)N4N=C2C5CC5)=N1,,,,,,,,,,,,,,,,,,,,,,,,
NEU-0004423,S1a,COC1=CC=C(C=C1)C1=NN2N=CC=CC2=C1C1=CC=NC(NC2CC2)=N1,1,98,40,74,3.6,,,,,,,5.8,0.063,6.1,0.19,< 4.3,0,< 4.3,,0,5.6,0.13,< 4.3,0
NEU-0004407,S1b,COC1=CC=C(C=C1)C1=NN2N=CC=CC2=C1C1=CC=NC(NC2=CC=CC=C2)=N1,1,> 99,49,59,4.8,,,,,,,5.6,0.045,5.8,0.2,4.3,0.082,< 4.3,,0,5.7,0.21,< 4.3,0
NEU-0002585,S1c,COC1=CC=CC(NC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2C2=CC=C(C=C2)C(F)(F)F)=C1,0.03,> 99,28,19,> 4.3,,,,,,,5.1,0.1,< 5.3,0,,,< 4.3,,0,5.3,0.01,< 4.3,0
NEU-0002613,S1d,[O-][N+](=O)C1=CC=CC(NC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2C2=CC=C(C=C2)C(F)(F)F)=C1,< 2,> 99,< 3,,> 3.9,,,,,,,< 4.7,0,< 5.3,0,,,< 4.6,,0,5.5,0.08,< 4.3,0
NEU-0002610,S1e,NC(=O)C1=CC=C(NC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2C2=CC=C(C=C2)C(F)(F)F)C=C1,< 0.09,100,< 3,56,4.3,,,,,,,< 4.7,0,< 5.3,0,< 4.3,0,< 4.3,,0,5.3,0.03,< 4.3,0
NEU-0002611,S1f,CC(C)(C)C1=CC=C(NC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2C2=CC=C(C=C2)C(F)(F)F)C=C1,< 0.1,> 99,< 3,15,4,,,,,,,< 4.7,0,< 5.3,0,< 4.3,0,< 4.3,,0,4.4,0,< 4.3,0
NEU-0002583,S1g,CC(C)(O)C1=NN2N=CC=CC2=C1C1=CC=NC(NC2=CC=CC=C2)=N1,560,90,43,21,2.8,0,,0,0,0,,< 4.7,0,< 5.3,0,,,< 4.3,,0,< 4.4,0,< 4.3,0
NEU-0002252,S1h,COC1=CC=CC(NC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2C(C)(C)O)=C1,10,93,49,23,2.9,0,,0,0,0,,< 4.7,0,< 5.3,0,< 4.3,0,4.3,,0,4.3,,< 4.3,0
NEU-0002581,S1i,CC(C)(O)C1=NN2N=CC=CC2=C1C1=CC=NC(NC2=CC(=CC=C2)[N+]([O-])=O)=N1,< 6,96,87,25,,0,,0,0,0,,,,,,5.2,0.055,> 5.5,,0,5.6,0.11,< 4.3,0
NEU-0002614,S1j,CC(C)(O)C1=NN2N=CC=CC2=C1C1=CC=NC(NC2=CC=C(C=C2)C(N)=O)=N1,7,66,< 3,< 1,1.6,,,,,,,< 4.7,0,< 5.3,0,,,< 4.3,,0,5.3,0.04,< 4.3,0
NEU-0002582,S1k,CC(C)(C)C1=CC=C(NC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2C(C)(C)O)C=C1,10,99,52,> 300,4.4,2,,2,2,2,reversible,< 4.7,0,< 5.3,0,< 4.3,0,< 4.3,,0,4.6,0.22,< 4.3,0
NEU-0002584,S2a,COC1=CC=C(CNC2=NC(=CC=N2)C2=C3C=CC=NN3N=C2C(C)(C)O)C=C1,11,94.1,43,78,2.9,,,,,,,< 4.7,0,< 5.3,0,,,< 4.3,,0,< 4.4,0,,