smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cccc(NC(=O)CC(=O)N2N=C(n3ccc4ccccc43)CC2c2ccccc2)c1 | CI | 0 |
O=C(CC(=O)N1N=C(n2ccc3ccccc32)CC1c1ccccc1)Nc1cccc(Cl)c1 | CI | 0 |
O=C1NC(=O)C2C(=O)NC(=O)C1C2c1c(Cl)cccc1Cl | CI | 0 |
CC1(c2ccc(Cl)cc2)C2C(=O)NC(=O)C1C(=O)NC2=O | CI | 0 |
CC1(c2cccc(N)c2)C2C(=O)NC(=O)C1C(=O)NC2=O | CI | 0 |
CC1(c2ccc(F)cc2)C2C(=O)NC(=O)C1C(=O)NC2=O | CI | 0 |
O=c1cc2ccccc2nn1Cc1ccccc1 | CI | 0 |
O=c1cc2ccccc2nn1Cc1cccc(Cl)c1 | CM | 1 |
O=c1cc2ccccc2nn1Cc1ccccc1Cl | CI | 0 |
Cc1ccccc1Cn1nc2ccccc2cc1=O | CI | 0 |
N#CC(C(=NO)C(=NO)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
N#CC(C(=NO)C(=NO)C(C#N)c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(C(=NNC(N)=S)C(=NNC(N)=S)C(C#N)c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(C(=NNC(N)=S)C(=NNC(N)=S)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc2ccccc2c1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc2ccccc2c1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21)c1ccc2ccccc2c1 | CI | 0 |
Cc1c(Cl)ccc2c1NC(=O)C2(O)CC(=O)c1ccc2ccccc2c1 | CI | 0 |
CNC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
CN(N=O)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
C#CCNC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
C#CCN(N=O)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
O=S(=O)(O)c1ccc2c(N=Nc3ccc(CCc4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)O)ccc56)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)ccc2c1.[NaH] | CM | 1 |
Nc1ccc(N=Nc2ccc(CCc3ccc(N=Nc4ccc(N)c5cc(S(=O)(=O)O)ccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc12.[NaH] | CM | 1 |
O=C(O)c1cc(N=Nc2ccc(CCc3ccc(N=Nc4cc(C(=O)O)c(O)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc2c1O.[NaH] | CI | 0 |
Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1N=Nc1ccc(CCc2ccc(N=Nc3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CM | 1 |
Cc1c(C(=O)CC(=NNC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=NNC(=O)c1ccccc1O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c(C)[n+]2[O-] | CI | 0 |
Cc1c(C(=O)CC(=NNC(=O)c2ccccc2O)C(=O)Nc2ccccc2C(C)C)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=NNC(=O)c1ccccc1O)C(=O)Nc1ccccc1C(C)C)c(C)[n+]2[O-] | CI | 0 |
N#CC(C(=O)C(=NN)C(C#N)c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(C(=O)C(=NNC(N)=O)C(C#N)c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(C(=O)C(=NN)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
N#CC(C(=O)C(=NNC(N)=O)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
CC1CN1c1c(C(=O)C=Cc2ccccc2)c(-c2ccccc2)nn(C)c1=O | CI | 0 |
COc1ccc(C=CC(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2CC2C)cc1 | CI | 0 |
CC1CN1c1c(C(=O)C=Cc2ccc(Cl)cc2)c(-c2ccccc2)nn(C)c1=O | CI | 0 |
CC1CN1c1c(C(=O)C=Cc2ccc(F)cc2)c(-c2ccccc2)nn(C)c1=O | CI | 0 |
CCN(CC)c1c(C(=O)C=Cc2ccccc2)c(-c2ccccc2)nn(C)c1=O | CI | 0 |
CCN(CC)c1c(C(=O)C=Cc2ccc(OC)cc2)c(-c2ccccc2)nn(C)c1=O | CI | 0 |
CCN(CC)c1c(C(=O)C=Cc2ccc(Cl)cc2)c(-c2ccccc2)nn(C)c1=O | CI | 0 |
CCN(CC)c1c(C(=O)C=Cc2ccc(F)cc2)c(-c2ccccc2)nn(C)c1=O | CI | 0 |
O=[N+]([O-])c1ccc(C=Cc2csnn2)cc1 | CI | 0 |
COc1cc(C=Cc2csnn2)cc(OC)c1OC | CI | 0 |
Cc1ccccc1C=Cc1csnn1 | CI | 0 |
Oc1ccccc1C=Cc1csnn1 | CI | 0 |
O=C(O)CSc1nnc(Cc2ccccc2)[nH]1 | CI | 0 |
CCOC(=O)Nn1c(CC#N)nnc1Cc1ccccc1 | CI | 0 |
N#CCC(=O)Nn1c(CC#N)nnc1Cc1ccccc1 | CI | 0 |
CCOC(=O)Nn1cnnc1Cc1ccccc1 | CI | 0 |
CCCCC=C(C(O)C1(C)OC(=O)N2CCCC21)[Si](C)(C)C | CI | 0 |
CC1(CI)OC(=O)N2CCCC21 | CI | 0 |
CC1(CO[N+](=O)[O-])OC(=O)N2CCCC21 | CI | 0 |
CC1(CO)OC(=O)N2CCCC21 | CI | 0 |
CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3 | CI | 0 |
CC1CCC2C(C)COC3OC4(C)CCC1C32OO4 | CI | 0 |
CCCCC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3 | CI | 0 |
COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(COc3ccccc3)N(c3ccc(Cl)cc3)C2=O)cc1 | CI | 0 |
Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2COc2ccccc2)cc1 | CI | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2COc2ccccc2)cc1 | CI | 0 |
Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2COc2ccc(Cl)cc2Cl)cc1 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C3C(C(=O)Nc4ccccc4)=C(C)NC(C)=C3C(=O)Nc3ccccc3)cc2)C(C(=O)Nc2ccccc2)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C3C(C(=O)Nc4ccccc4C)=CNC=C3C(=O)Nc3ccccc3C)cc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C3C(C(=O)Nc4ccccc4C)=C(C)NC(C)=C3C(=O)Nc3ccccc3C)cc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | CI | 0 |
COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)NC(C)=C2C(=O)Nc2ccccc2OC)cc1 | CI | 0 |
Fc1ccc(C2=NOC3COC4C=CC=CC4OCC23)cc1 | CI | 0 |
COc1ccc(C2=NOC3COC4C=CC=CC4OCC23)cc1 | CI | 0 |
Clc1cccc(C2=NOC3COC4C=CC=CC4OCC23)c1 | CI | 0 |
O=[N+]([O-])c1ccc(C2=NOC3COC4C=CC=CC4OCC23)cc1 | CI | 0 |
c1ccc2c3c([nH]c2c1)C1C2CCCCN2CN1CC3 | CI | 0 |
CCC1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | CI | 0 |
CCCC1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | CI | 0 |
CC(C)C1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | CI | 0 |
CC(=NNS(=O)(=O)c1ccccc1)c1ccc[n+]([O-])n1 | CI | 0 |
CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccc[n+]([O-])n1 | CI | 0 |
CC(=NNS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc[n+]([O-])n1 | CI | 0 |
CC(=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1 | CI | 0 |
CC(=NNS(=O)(=O)c1ccccc1)c1cccc[n+]1[O-] | CI | 0 |
CC(=NNS(=O)(=O)c1ccc(C)cc1)c1cccc[n+]1[O-] | CI | 0 |
CC(=NNS(=O)(=O)c1c(C)cc(C)cc1C)c1cccc[n+]1[O-] | CI | 0 |
CC(=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc[n+]1[O-] | CI | 0 |
Nc1c(-c2nc3ccccc3[nH]2)sc(=S)n1-c1ccccc1 | CI | 0 |
Cc1ccccc1-n1c(N)c(-c2nc3ccccc3[nH]2)sc1=S | CI | 0 |
Cc1cccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)c1 | CI | 0 |
Nc1c(-c2nc3ccccc3[nH]2)sc(=S)n1-c1ccc(Cl)cc1 | CI | 0 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccccc2)c(N2CCCCC2)c1=O | CI | 0 |
COc1ccc(C=CC(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2CCCCC2)cc1 | CI | 0 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(Cl)cc2)c(N2CCCCC2)c1=O | CI | 0 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(F)cc2)c(N2CCCCC2)c1=O | CI | 0 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccccc2)c(N2CCCC2)c1=O | CI | 0 |
COc1ccc(C=CC(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2CCCC2)cc1 | CI | 0 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(Cl)cc2)c(N2CCCC2)c1=O | CM | 1 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(F)cc2)c(N2CCCC2)c1=O | CI | 0 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccccc2)c(N2CCOCC2)c1=O | CI | 0 |
COc1ccc(C=CC(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2CCOCC2)cc1 | CI | 0 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(Cl)cc2)c(N2CCOCC2)c1=O | CI | 0 |
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(F)cc2)c(N2CCOCC2)c1=O | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(N)(=O)=O)cc5)c5ccccc5nc34)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccccc5nc34)cc2)no1 | CM | 1 |
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