smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC1CO | CI | 0 |
CNc1ccc(N)cc1C(=O)N1CCCC1CO | CI | 0 |
CNc1cc(Cl)ccc1C(=O)N1CCCC1CO | CI | 0 |
CNc1ccc(Cl)cc1C(=O)N1CCCC1CO | CI | 0 |
Cc1ccccc1Nc1nc2c(s1)C(=O)c1ccccc1C2=O | CI | 0 |
Cc1cc(Cl)ccc1Nc1nc2c(s1)C(=O)c1ccccc1C2=O | CI | 0 |
Cc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)c(C)c1 | CI | 0 |
Cc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)cc1 | CI | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccc(Cl)c(Cl)c3)nc21 | CI | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccc([N+](=O)[O-])cc3)nc21 | CI | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccccc3Cl)nc21 | CI | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3cccc(Cl)c3)nc21 | CI | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccc(Cl)cc3)nc21 | CI | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3cc(Cl)ccc3Cl)nc21 | CI | 0 |
CCOc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)cc1 | CI | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccccc3C(F)(F)F)nc21 | CI | 0 |
CCc1cccc(CC)c1Nc1nc2c(s1)C(=O)c1ccccc1C2=O | CI | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
CCc1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2s1 | CI | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)Cc1nc2ccccc2s1 | CI | 0 |
CC(C)c1ccccc1NC(=O)C(=O)Cc1nc2ccccc2s1 | CI | 0 |
CCOc1ccccc1NC(=O)C(=O)Cc1nc2ccccc2s1 | CI | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2s1 | CI | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1cccc(Cl)c1 | CI | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CCC(C)c1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2s1 | CI | 0 |
Cc1cc(NC(=O)C(=O)Cc2nc3ccccc3s2)ccc1Cl | CI | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1ccccc1C(F)(F)F | CI | 0 |
Cc1ccccc1NC(=O)C(=O)Cc1nc2ccccc2s1 | CI | 0 |
Cc1ccc(C)c(NC(=O)CCC(=NNC(=O)C(=O)NN)C(C)C(=O)c2ccc(O)cc2)c1 | CI | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2C)=NNC(=O)C(N)=O)ccc1O | CI | 0 |
O=C(CCC(CC(=O)c1ccc(Cl)cc1)=NO)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)c2ccc(F)cc2)=NNC(=O)C(=O)NN)cc1C | CI | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)c2ccc(Cl)cc2)=NNC(=O)C(=O)NN)cc1C | CI | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2Cl)=NNC(=O)C(=O)NN)ccc1O | CI | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2Cl)=NNC(=O)C(N)=O)ccc1O | CI | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(N)=O)ccc1O | CI | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(=O)CC#N)ccc1O | CI | 0 |
Cc1ccc(C)c(NC(=O)CCC(=NNC(=O)C(N)=O)C(C)C(=O)c2ccc(O)cc2)c1 | CI | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(=O)C(N)=O)ccc1O | CI | 0 |
O=C(CCC(CC(=O)c1ccc(Br)cc1)=NO)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C(CCC(CC(=O)c1ccc(Cl)cc1)=NO)Nc1cccc(Cl)c1 | CI | 0 |
O=C1C=Cc2ncccc2C1=O | CI | 0 |
COC1=CC(=O)C(=O)c2ccc(C)nc21 | CI | 0 |
COC1=CC(=O)C(=O)c2c(C)ccnc21 | CI | 0 |
COC1=C(C)C(=O)C(=O)c2cccnc21 | CI | 0 |
COC1=C(C)C(=O)C(=O)c2ccc(C)nc21 | CI | 0 |
COC1=C(C)C(=O)C(=O)c2c(C)ccnc21 | CI | 0 |
CCC1=C(OC)c2ncccc2C(=O)C1=O | CI | 0 |
CCC1=C(OC)c2nc(C)ccc2C(=O)C1=O | CI | 0 |
CCC1=C(OC)c2nccc(C)c2C(=O)C1=O | CI | 0 |
Cc1ccc2c(n1)C(N(C)C)=CC(=O)C2=O | CI | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N(C)C | CI | 0 |
CCN(CC)C1=CC(=O)C(=O)c2cccnc21 | CI | 0 |
CCC(=O)NC1=CC(=O)C(=O)c2cccnc21 | CI | 0 |
O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl | CI | 0 |
NC(CCc1nc(-c2ccccc2)cs1)C(=O)O | CI | 0 |
NC(CCc1nc(-c2ccc(Cl)cc2)cs1)C(=O)O | CI | 0 |
COc1ccccc1-c1csc(CCC(N)C(=O)O)n1 | CI | 0 |
NC(CCc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C(=O)O | CI | 0 |
Br.NC(=O)C(=CNc1nc(-c2ccc(Br)cc2)cs1)C(N)=O | CI | 0 |
Cl.NC(=O)C(=CNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(N)=O | CI | 0 |
Cl.NC(=O)C(=CNc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C(N)=O | CI | 0 |
Cc1ccc(O)c(-c2cscn2)c1 | CI | 0 |
Cc1cc(Br)c(O)c(-c2cscn2)c1 | CI | 0 |
Cc1cc(-c2cscn2)c(O)c([N+](=O)[O-])c1 | CI | 0 |
NC(=O)NNc1nc(-c2ccccc2)cs1 | CI | 0 |
O=C(NNc1nc(-c2ccccc2)cs1)C(F)(F)F | CI | 0 |
Cc1c(CC#N)cc(C)c2c3c([nH]c12)-c1ccccc1CC3 | CI | 0 |
CN(C)CCn1c2c(c3ccccc31)CCc1ccccc1-2 | CI | 0 |
COc1ccc2c(c1)-c1[nH]c3ccccc3c1CC2 | CI | 0 |
COc1ccc2[nH]c3c(c2c1)CCc1ccccc1-3 | CI | 0 |
COc1ccc2c(c1)c1c(n2CCN(C)C)-c2ccccc2CC1 | CI | 0 |
COc1ccc2c(c1)-c1[nH]c3ccc(OC)cc3c1CC2 | CI | 0 |
COc1ccc2c(c1)-c1c(c3cc(OC)ccc3n1CCCN(C)C)CC2 | CI | 0 |
COc1ccc2c(c1)CCc1c-2[nH]c2ccc(OC)cc12 | CI | 0 |
COc1ccc2c(c1)CCc1c-2n(CCN(C)C)c2ccc(OC)cc12 | CI | 0 |
COc1ccc2[nH]c3c(c2c1)CCc1c(OC)cccc1-3 | CI | 0 |
COc1ccc2c(c1)c1c(n2CCN(C)C)-c2cccc(OC)c2CC1 | CI | 0 |
COc1ccc2c(c1)-c1c(c3cc(OC)ccc3n1CCN(C)C)CC2 | CI | 0 |
CC(Cn1c2c(c3cc(O)ccc31)CCc1ccc(O)cc1-2)N(C)C | CI | 0 |
O=C1CCCCC1=Cc1ccccc1 | CI | 0 |
O=C1CCCCC1=Cc1ccc(Cl)cc1 | CI | 0 |
O=C1CCCCC1=Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
Cc1ccc(C=C2CCCCC2=O)cc1 | CI | 0 |
COc1ccc(C=C2CCCCC2=O)cc1 | CI | 0 |
CN(C)CC1CCCC(=Cc2ccccc2)C1=O.Cl | CI | 0 |
Cc1ccc(C=C2CCCC(CN(C)C)C2=O)cc1.Cl | CI | 0 |
CN(C)CC1CCCC(=Cc2ccc(N(C)C)cc2)C1=O.Cl | CI | 0 |
O=C1CCCCC1=Cc1ccc(Br)cc1 | CI | 0 |
O=C1CCCCC1=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CN(C)CC1CCCC(=Cc2ccc(Cl)cc2)C1=O.Cl | CI | 0 |
COc1ccc(C=C2CCCC(CN(C)C)C2=O)cc1.Cl | CI | 0 |
CN(C)CC1CCCC(=Cc2ccc(Cl)c(Cl)c2)C1=O.Cl | CI | 0 |
CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)OCc1ccccc1 | CI | 0 |
CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)NN | CI | 0 |
CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CCC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O | CI | 0 |
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