smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC | CI | 0 |
CC(=O)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1 | CI | 0 |
CC(=O)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1 | CI | 0 |
COc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1 | CI | 0 |
Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1 | CI | 0 |
Nc1nc2c(c(-c3ccc(F)cc3)n1)COCC2=Cc1ccc(F)cc1 | CI | 0 |
Nc1nc2c(c(-c3cccc(Cl)c3)n1)COCC2=Cc1cccc(Cl)c1 | CI | 0 |
Nc1nc2c(c(-c3ccccc3Cl)n1)COCC2=Cc1ccccc1Cl | CI | 0 |
Oc1nc2c(c(-c3ccc(F)cc3)n1)COCC2=Cc1ccc(F)cc1 | CI | 0 |
Oc1nc2c(c(-c3ccc(Br)cc3)n1)COCC2=Cc1ccc(Br)cc1 | CI | 0 |
Oc1nc2c(c(-c3cccc(Cl)c3)n1)COCC2=Cc1cccc(Cl)c1 | CI | 0 |
Oc1nc2c(c(-c3ccccc3Cl)n1)COCC2=Cc1ccccc1Cl | CI | 0 |
N#CCc1nc(-c2cc3ccccc3oc2=O)cs1 | CI | 0 |
N#CCc1nc(-c2cc3ccc(O)cc3oc2=O)cs1 | CI | 0 |
CCCCCCc1cc2cc(-c3csc(CC#N)n3)c(=O)oc2cc1O | CI | 0 |
Cc1nc(-c2cc3ccccc3oc2=O)cs1 | CI | 0 |
CCN(CC)c1ccc2cc(-c3csc(C)n3)c(=O)oc2c1 | CI | 0 |
COc1ccc2oc(=O)c(-c3csc(C)n3)cc2c1 | CI | 0 |
Cc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1 | CI | 0 |
ONC1=Nc2ccccc2C(=S)N2CSCC12 | CI | 0 |
CN(C)C1=Nc2ccccc2C(=S)N2CSCC12 | CI | 0 |
CN(C)CCNC1=Nc2ccccc2C(=S)N2CSCC12 | CI | 0 |
NNC1=Nc2ccc(Cl)cc2C(=S)N2CSCC12 | CI | 0 |
ONC1=Nc2cc(Cl)ccc2C(=S)N2CSCC12 | CI | 0 |
CNC1=Nc2ccccc2C(=S)N2CSCC12 | CI | 0 |
OCCNC1=Nc2ccc(Cl)cc2C(=S)N2CSCC12 | CI | 0 |
Cc1ccc(OCC2OC(n3cnc4c(Br)nc(Br)nc43)CC2Oc2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(OCC2OC(n3cnc4c(N(C)C)nc(Br)nc43)CC2Oc2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(OCC2OC(n3cnc4c(Cl)nc(N)nc43)CC2Oc2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(OCC2OC(n3cnc4c(Cl)ncnc43)CC2Oc2ccc(C)cc2)cc1 | CI | 0 |
CSc1ncnc2c1ncn2C1CC(Oc2ccc(C)cc2)C(COc2ccc(C)cc2)O1 | CI | 0 |
CSc1nc(Br)nc2c1ncn2C1CC(Oc2ccc(C)cc2)C(COc2ccc(C)cc2)O1 | CI | 0 |
CSc1nc(SC)c2ncn(C3CC(Oc4ccc(C)cc4)C(COc4ccc(C)cc4)O3)c2n1 | CI | 0 |
Cc1ccc2[nH]c3nc(S)nc(O)c3c2c1 | CM | 1 |
Oc1nc(O)c2c(n1)[nH]c1ccc(Br)cc12 | CI | 0 |
Cc1cc2[nH]c3nc(O)nc(O)c3c2cc1C | CI | 0 |
Cn1c2ccccc2c2c(O)nc(O)nc21 | CI | 0 |
Oc1nc(O)c2c(n1)[nH]c1ccccc12 | CI | 0 |
Cc1cccc2c1[nH]c1nc(O)nc(O)c12 | CI | 0 |
Cc1ccc2[nH]c3nc(O)nc(O)c3c2c1 | CI | 0 |
O=C(C1OC1c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(C1OC1c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(C1OC1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(C1OC1c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(C1OC1c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
COc1ccc(C2OC2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
O=C(C1OC1c1ccc(Br)cc1O)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
Cc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(C)cc4)cc3)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1 | CI | 0 |
CN(C)c1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1 | CI | 0 |
CC(C)c1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(C(C)C)cc4)cc3)cc2)cc1 | CI | 0 |
Clc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(Cl)cc4)cc3)cc2)cc1 | CI | 0 |
Oc1ccccc1C=Nc1ccc(SSc2ccc(N=Cc3ccccc3O)cc2)cc1 | CI | 0 |
C(=Nc1ccc(SSc2ccc(N=Cc3ccccc3)cc2)cc1)c1ccccc1 | CI | 0 |
NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3ccccc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3ccccc23)cc1 | CI | 0 |
COc1cccc2c(NNc3ccccc3)c3ccc([N+](=O)[O-])cc3nc12 | CI | 0 |
COc1cccc2c(NNc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3nc12 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NNc3ccccc3)c2c1 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NNc3ccc(Cl)cc3)c2c1 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NNc3ccc([N+](=O)[O-])cc3)c2c1 | CI | 0 |
Cc1ccc2c(c1)C(C1Cc3c(C)cccc3C1=O)OC2=O | CI | 0 |
Cc1cccc2c1CC(C1OC(=O)c3ccccc31)C2=O | CI | 0 |
Cc1ccc2c(c1)C(=O)C(C1OC(=O)c3ccccc31)C2 | CI | 0 |
Cc1cccc2c1C(=O)C(C1OC(=O)c3ccccc31)C2 | CI | 0 |
Cc1ccc2c(c1)C(C1Cc3cccc(C)c3C1=O)OC2=O | CI | 0 |
Cc1cccc2c1CC(C1OC(=O)c3c(C)cccc31)C2=O | CI | 0 |
O=C1OC(C2Cc3ccccc3C2=O)c2ccccc21 | CI | 0 |
COc1cccc2c(=O)oc(-c3ccccc3C)nc12 | CI | 0 |
Cc1cccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)o2)c1 | CI | 0 |
Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1 | CI | 0 |
CC(C)(C)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)o2)cc1 | CI | 0 |
CC(C)(C)c1ccc(-c2nc3ccc(Cl)cc3c(=O)o2)cc1 | CI | 0 |
CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)o2)cc1 | CI | 0 |
COc1cccc2c(=O)oc(-c3ccc(C(C)(C)C)cc3)nc12 | CI | 0 |
Oc1cc(-c2ccccc2)cn2c1nc1ccccc12 | CI | 0 |
Cc1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1 | CI | 0 |
Oc1cc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12 | CI | 0 |
COc1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1 | CI | 0 |
Cc1c(-c2ccccc2)cc(O)c2nc3ccccc3n12 | CI | 0 |
COc1cc(-c2ccccc2)cn2c1nc1ccccc12 | CI | 0 |
CCOC(=O)C(Cc1ccc2c(c1)CCC2)(Cc1ccc2c(c1)CCC2)C(=O)OCC | CI | 0 |
CCOC(=O)C(Cc1ccc2c(c1)CCC2)Cc1ccc2c(c1)CCC2 | CI | 0 |
O=C(O)C(Cc1ccc2c(c1)CCC2)(Cc1ccc2c(c1)CCC2)C(=O)O | CI | 0 |
COC(=O)C(Cc1ccc2c(c1)CCC2)Cc1ccc2c(c1)CCC2 | CI | 0 |
O=C(O)c1c(CC(Cc2ccc3c(c2)CCC3)C(=O)O)ccc2c1CCC2 | CI | 0 |
O=C(O)c1cc2c(cc1CC(Cc1ccc3c(c1)CCC3)C(=O)O)CCC2 | CI | 0 |
COC(=O)c1cc2c(cc1CC(Cc1ccc3c(c1)CCC3)C(=O)OC)CCC2 | CI | 0 |
COC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)CCC3 | CI | 0 |
OCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1O)CCC3 | CI | 0 |
OCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)CCC3 | CI | 0 |
O=C(O)c1c2c(cc3c1CC1(Cc4ccccc4C1)C3)CCC2 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4ccccc4C1)C3)CCC2 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4ccc(C(C)=O)cc4C1)C3)CCC2 | CI | 0 |
CC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(c(C(=O)O)c2C1)CCC3 | CI | 0 |
CCOC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
O=C(O)c1cc(CC2Cc3cc4c(cc3C2=O)CCC4)cc2c1CCC2 | CI | 0 |
COC(=O)c1cc(CC2Cc3cc4c(cc3C2=O)CCC4)cc2c1CCC2 | CM | 1 |
CC(=O)c1cc(CC2Cc3cc4c(cc3C2=O)CCC4)cc2c1CCC2 | CI | 0 |
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