smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CM | 1 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)ccc(Cl)c34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCO)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NC(CO)(CO)CO)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCCN(CCO)CCO)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NNCCO)cccc34)cc2)n1 | CI | 0 |
COc1cccc2c(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccc([N+](=O)[O-])cc3nc12 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1 | CI | 0 |
CCOC(=O)C1SC(=Nc2ccc(C)c(C)c2)N=C1C | CI | 0 |
CCOC(=O)C1SC(=Nc2ccc(Cl)c(Cl)c2)N=C1C | CI | 0 |
CCOC(=O)C1SC(=Nc2ccc(Cl)cc2)N=C1C | CI | 0 |
CCOC(=O)C1SC(=Nc2ccccc2)N=C1C | CI | 0 |
CCOC(=O)C1SC(=Nc2cccc(Cl)c2C)N=C1C | CI | 0 |
CCOC(=O)C1SC(=Nc2ccc(OC)c(OC)c2)N=C1C | CI | 0 |
CCOC(=O)CC1=NC(=Nc2cc(Cl)ccc2Cl)SC1 | CI | 0 |
CCOC(=O)C1SC(=Nc2ccc(Cl)cc2Cl)N=C1C | CI | 0 |
CCOC(=O)C1SC(=Nc2ccc(Cl)cc2C)N=C1C | CI | 0 |
COc1ccc(N)c(CC2c3ccccc3CCN2C)c1.Cl | CI | 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(C(=O)O)cc1OC | CI | 0 |
COc1cc2c(cc1OC)C(C(O)c1ccccc1)NCC2 | CI | 0 |
CC(C)(C)C(=O)N1C(C(=O)O)Cc2ccccc2C1Cc1ccccc1 | CI | 0 |
COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1Br | CI | 0 |
COc1cc(Br)c(CC2NCCc3cc(OC)c(OC)cc32)cc1OC | CI | 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)ccc1O | CI | 0 |
COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CCN2C)cc1OC.Cl | CI | 0 |
COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1 | CI | 0 |
N=c1ccn(C=C=CCO)c(=O)[nH]1 | CA | 1 |
N=c1ccn(CCO)c(=O)[nH]1 | CI | 0 |
C=CCOCn1ccc(=N)[nH]c1=O | CI | 0 |
N=c1ccn(CC(=O)NCCO)c(=O)[nH]1 | CI | 0 |
N=c1ccn(CC(=O)NCCCO)c(=O)[nH]1 | CI | 0 |
N=c1ccn(CC(=O)NCCCCO)c(=O)[nH]1 | CI | 0 |
N=C(N)NCCCC(NC(=O)OCCCCn1ccc(=N)[nH]c1=O)C(=O)O | CI | 0 |
N=C(N)NCCCC(NC(=O)OCCCCCn1ccc(=N)[nH]c1=O)C(=O)O | CI | 0 |
N=C(N)NCCCC(NC(=O)OCCCCCCn1ccc(=N)[nH]c1=O)C(=O)O | CI | 0 |
CC(=O)N1C(C(=O)O)CSC1c1ccc(F)cc1 | CI | 0 |
CC1(C)SC(c2ccccc2C(=O)O)NC1CC(=O)O | CI | 0 |
CCOC(=O)NNC(=O)C1CSC(c2ccccc2)N1C(C)=O | CI | 0 |
O=C(O)C1CSC(c2ccccc2Cl)N1 | CI | 0 |
O=C(O)C1CSC(c2ccc(Cl)cc2)N1 | CI | 0 |
O=C(O)C1CSC(c2ccc(Br)cc2)N1 | CI | 0 |
O=C(O)C1CSC(c2ccccc2F)N1 | CI | 0 |
O=C(O)C1CSC(c2cccc(F)c2)N1 | CI | 0 |
O=C(O)C1CSC(c2ccc(C(F)(F)F)cc2)N1 | CI | 0 |
COc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1 | CI | 0 |
O=C1C(c2ccccc2)=[N+]([O-])c2ccccc21 | CI | 0 |
Cc1ccccc1C1=[N+]([O-])c2ccccc2C1=O | CI | 0 |
O=C1C(c2ccccc2)=[N+]([O-])c2ccc(Cl)cc21 | CI | 0 |
Cc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1 | CI | 0 |
O=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2ccccc21 | CI | 0 |
O=C1C(c2ccccc2)=[N+]([O-])c2cc([N+](=O)[O-])ccc21 | CI | 0 |
O=C1C(c2ccc(Br)cc2)=[N+]([O-])c2ccccc21 | CI | 0 |
O=C1C(c2ccc([N+](=O)[O-])cc2)=[N+]([O-])c2ccc([N+](=O)[O-])cc21 | CI | 0 |
NC1=C(C(=O)O)C(=O)C(Nc2c(O)cccc2C(=O)O)=CC1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2I)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2F)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(Nc2ccccc2F)C(=O)C(C)=C(O)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2Cl)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(Nc2ccccc2)C(=O)C(C)=C(O)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2Br)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(Nc2ccccc2Cl)C(=O)C(C)=C(O)C1=O | CI | 0 |
O=C(Cc1nc2ccccc2o1)C(=O)Nc1cccc(Cl)c1 | CI | 0 |
O=C(Cc1nc2ccccc2o1)C(=O)Nc1ccccc1C(F)(F)F | CI | 0 |
O=C(Cc1nc2ccccc2o1)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1nc2ccccc2o1 | CI | 0 |
CCc1cccc(C(C)CC)c1NC(=O)C(=O)Cc1nc2ccccc2o1 | CI | 0 |
CCc1cccc(CC)c1NC(=O)C(=O)Cc1nc2ccccc2o1 | CI | 0 |
CCc1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2o1 | CI | 0 |
Cc1ccc(NC(=O)C(=O)Cc2nc3ccccc3o2)c(C)c1 | CI | 0 |
O=C(Cc1nc2ccccc2o1)C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
Cc1c(NC(=O)CCl)c(=O)oc2c(C)c3occc(=O)c3cc12 | CI | 0 |
Cc1c(NC(=O)CCCl)c(=O)oc2c(C)c3occc(=O)c3cc12 | CI | 0 |
Cc1c([N+](=O)[O-])c(=O)oc2cc3occc(=O)c3cc12 | CI | 0 |
Cc1c([N+](=O)[O-])c(=O)oc2c(C)c3occc(=O)c3cc12 | CI | 0 |
Cc1c(N)c(=O)oc2cc3occc(=O)c3cc12 | CI | 0 |
Cc1c(CCl)c(=O)oc2c(C)c3occ(CCl)c(=O)c3cc12 | CI | 0 |
Cc1c(C)c2cc3c(=O)ccoc3c(C)c2oc1=O | CI | 0 |
Cc1c(C)c2cc3c(=O)c(CCl)coc3c(C)c2oc1=O | CI | 0 |
Cc1c(NC(=O)C(C)(C)Br)c(=O)oc2c(C)c3occc(=O)c3cc12 | CI | 0 |
CCN1CCC(O)(C=Cc2ccccc2)C(C(=O)C=Cc2ccccc2)C1.Cl | CI | 0 |
CCN1CCC(O)(C=Cc2ccc(Cl)cc2)C(C(=O)C=Cc2ccc(Cl)cc2)C1.Cl | CI | 0 |
CCN1CCC(O)(C=Cc2ccc(C)cc2)C(C(=O)C=Cc2ccc(C)cc2)C1.Cl | CI | 0 |
CCN1CCC(O)(C=Cc2ccc(Cl)c(Cl)c2)C(C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1.Cl | CI | 0 |
CCN1CCC(O)(C=Cc2ccc(OC)cc2)C(C(=O)C=Cc2ccc(OC)cc2)C1.Cl | CI | 0 |
CCc1ccc(C=CC(=O)C2CN(CC)CCC2(O)C=Cc2ccc(CC)cc2)cc1.Cl | CI | 0 |
CCN1CCC(O)(C=Cc2cccc(C)c2)C(C(=O)C=Cc2cccc(C)c2)C1.Cl | CI | 0 |
CCN1CCC(O)(C=Cc2ccc(C)cc2C)C(C(=O)C=Cc2ccc(C)cc2C)C1.Cl | CI | 0 |
CCN1CCC(O)(C=Cc2ccc(C(C)C)cc2)C(C(=O)C=Cc2ccc(C(C)C)cc2)C1.Cl | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)c1ccccc1 | CM | 1 |
Cc1ccc(S(=O)c2ccccc2[N+](=O)[O-])cc1 | CM | 1 |
O=S(c1ccccc1)c1ccccc1 | CI | 0 |
Nc1ccccc1S(=O)c1ccccc1 | CI | 0 |
CC(=O)Nc1ccccc1S(=O)c1ccccc1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)c2ccc(NC(C)=O)cc2)cc1 | CI | 0 |
COc1ccc(S(=O)c2ccc(OC)cc2)cc1 | CI | 0 |
CN(C)c1ccc(S(=O)c2ccc(N(C)C)cc2)cc1 | CI | 0 |
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