smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)c1cc2c(cc1CC1Cc3cc4c(cc3C1=O)CCC4)CCC2 | CI | 0 |
O=C1c2cc3c(cc2CC1Cc1ccc2c(c1)CCC2)CCC3 | CI | 0 |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
I.O=C(O)c1ccccc1C=NNC1=NCCCCN1 | CI | 0 |
CN(N=Cc1ccccc1C(=O)O)C1=NCCCCN1.I | CI | 0 |
CN(N=Cc1ccc(Cl)cc1)C1=NCCCCN1.I | CI | 0 |
CN(N=Cc1ccc(Cl)c(Cl)c1)C1=NCCCCN1.I | CI | 0 |
CN(N=C(C(=O)O)c1ccccc1)C1=NCCCCN1.I | CI | 0 |
COc1cc(C=NNC2=NCCCCN2)ccc1O.I | CI | 0 |
CN(N=Cc1ccc(C(=O)O)cc1)C1=NCCCCN1.I | CI | 0 |
Nc1nc(S)nc2nc3c(c(-c4ccccc4)c12)CCCC3 | CI | 0 |
CSc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)CCCC3 | CI | 0 |
CCOC(=O)CSc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)CCCC3 | CI | 0 |
CCSc1nc(N)c2c(-c3ccc(OC)c(OC)c3)c3c(nc2n1)CCCC3 | CI | 0 |
CCOC(=O)CSc1nc(N)c2c(-c3ccc(OC)c(OC)c3)c3c(nc2n1)CCCC3 | CI | 0 |
COc1ccc(-c2c3c(nc4nc(S)nc(S)c24)CCCC3)cc1OC | CI | 0 |
COc1ccc(-c2c3c(nc4nc(SC)nc(SC)c24)CCCC3)cc1OC | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(Nc3ccccc3)n[nH]2)c(SCC(=O)O)cc1Cl | CI | 0 |
Cc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc1 | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)n[nH]2)c(S)cc1Cl | CI | 0 |
COc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc1 | CM | 1 |
COc1cccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)c1 | CM | 1 |
COc1cc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc(OC)c1OC | CM | 1 |
CC(=O)Oc1cc(S(=O)(=O)Nc2nc(Nc3ccc(C)cc3)n[nH]2)c(S)cc1Cl | CM | 1 |
CCC#CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCC1 | CI | 0 |
CCC=CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCC1 | CI | 0 |
CC=CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCC1 | CI | 0 |
CCCC#CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCC1 | CI | 0 |
CC(C)C=CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCC1 | CI | 0 |
CC=CC(O)(C(=O)OC1C2CCN(CC2)C1C)C1CCCC1 | CI | 0 |
CC#CC(O)(C(=O)OC1C2CCN(CC2)C1C)C1CCCC1 | CI | 0 |
O=S(=O)(c1ccccc1)c1cccc2c1NCCC2 | CM | 1 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1cccc2c1NCCC2 | CM | 1 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1cc(Cl)cc2c1NCCC2 | CA | 1 |
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1cc(Cl)cc2c1NCCC2 | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1cc(O)cc2c1NCCC2 | CI | 0 |
Cc1cc2c(c(S(=O)(=O)c3ccccc3[N+](=O)[O-])c1)NCCC2 | CA | 1 |
Cc1cc2c(c(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])c1)NCCC2 | CI | 0 |
COc1ccccc1C1C2=C(COC2=O)Oc2cc3c(cc21)OCO3 | CI | 0 |
COc1ccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)c(OC)c1 | CI | 0 |
COc1cccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)c1 | CI | 0 |
COc1ccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc1OC | CI | 0 |
O=C1OCC2=C1C(c1ccc(Cl)cc1)c1cc3c(cc1O2)OCO3 | CI | 0 |
COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1O | CI | 0 |
COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O | CI | 0 |
O=[N+]([O-])C(C=Nc1ccccc1)=CNc1ccccc1 | CI | 0 |
Clc1cccc(N=CC=CNc2cccc(Cl)c2)c1 | CI | 0 |
COc1ccc(N=CC=CNc2ccc(OC)cc2)cc1 | CI | 0 |
Fc1ccc(N=CC=CNc2ccc(F)cc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(N=CC=CNc2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
Clc1cc(Cl)cc(N=CC=CNc2cc(Cl)cc(Cl)c2)c1 | CI | 0 |
CS(=O)(=O)c1ccc(N=CC=CNc2ccc(S(C)(=O)=O)cc2)cc1 | CI | 0 |
CCOc1ccc(NC(=S)NC=C(C(C)=O)C(=O)Nc2ccccc2C)cc1 | CI | 0 |
CC(=O)C(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=CNC(=S)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
CC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)c1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
CCN(CC)P(=O)(c1ccc2c(c1)OCCOCCOCCOCCO2)N(CC)CC | CI | 0 |
NS(=O)(=O)c1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
CCCCCCCCCCCCCCCCNc1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
CCCCCCCCCCCCOCCCCCCCCCC=Cc1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
CC(C)OP(=O)(CCCCCCCCCC=Cc1ccc2c(c1)OCCOCCOCCOCCO2)OC(C)C | CI | 0 |
CC(=O)NC1=NC(=O)C(=Cc2ccccc2Cl)N1C | CI | 0 |
COc1ccc(OC)c(C=C2C(=O)N=C(NC(C)=O)N2C)c1 | CI | 0 |
CC(=O)NC1=NC(=O)C(=Cc2ccc(Cl)cc2Cl)N1C | CI | 0 |
COc1cc(C=C2C(=O)N=C(NC(C)=O)N2C)ccc1OC(C)=O | CI | 0 |
CCOc1ccc(C=C2C(=O)N=C(NC(C)=O)N2C)cc1 | CI | 0 |
COc1ccc(C=C2C(=O)N=C(NC(C)=O)N2C)cc1OC | CI | 0 |
CC(=O)NC1=NC(=O)C(=Cc2cccc(Cl)c2Cl)N1C | CI | 0 |
Nc1ccc(C(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Cl)cc1 | CI | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1O | CI | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(CS)cc1 | CI | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(O)cc1 | CI | 0 |
O=c1ccn(C2OC3COC(c4c(F)cccc4Cl)N(O)C3C2O)c(=O)[nH]1 | CI | 0 |
CC(=O)OC1C2C(COC(c3c(F)cccc3Cl)N2OC(C)=O)OC1n1ccc(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC3C(COC(c4ccccc4)N3O)O2)c(=O)[nH]c1=O | CI | 0 |
COc1ccc(C2OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N2OC(C)=O)cc1 | CI | 0 |
Cc1cn(C2CC3C(COC(c4ccc([N+](=O)[O-])cc4)N3O)O2)c(=O)[nH]c1=O | CI | 0 |
COc1ccc(C2OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N2O)cc1 | CI | 0 |
CC(=O)ON1C(c2ccc([N+](=O)[O-])cc2)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC21 | CI | 0 |
CC(=NNC(=O)c1ccncc1)c1ccccc1F | CI | 0 |
CC(=NNC(=O)c1ccncc1)c1cccc(F)c1 | CI | 0 |
CC(=NNC(=O)c1ccncc1)c1cccc(C(F)(F)F)c1 | CI | 0 |
COc1ccc(C(C)=NNC(=O)c2ccncc2)c(OC)c1 | CI | 0 |
COc1ccc(C(C)=NNC(=O)c2ccncc2)cc1OC | CI | 0 |
CC(=NNC(=O)c1ccncc1)c1ccc(F)cc1 | CI | 0 |
O=C(NN=C(c1ccccc1)C(F)(F)F)c1ccncc1 | CI | 0 |
O=C1Sc2ccccc2C(=O)N2CSCC12 | CI | 0 |
COc1cc2c(cc1OC)C(=O)N1CSCC1C(=O)S2 | CI | 0 |
O=C1Sc2cc([N+](=O)[O-])ccc2C(=O)N2CSCC12 | CI | 0 |
O=C1Sc2ccc(Cl)cc2C(=O)N2CSCC12 | CI | 0 |
O=C1Sc2ccc(Br)cc2C(=O)N2CSCC12 | CI | 0 |
COc1ccc2c(c1)C(=O)N1CSCC1C(=O)S2 | CI | 0 |
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