smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | CI | 0 |
CCc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2CC)C1c1ccccc1Cl | CI | 0 |
CCc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2CC)C1c1ccc(NC(C)=O)cc1 | CI | 0 |
CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1 | CI | 0 |
CCOc1ccc(NC(=O)C2=C(C)NC(C)=C(C(=O)Nc3ccc(OCC)cc3)C2c2ccc(O)c(OC)c2)cc1 | CI | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc(N(C)C)cc2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | CI | 0 |
CCOc1ccc(NC(=O)C2=C(C)NC(C)=C(C(=O)Nc3ccc(OCC)cc3)C2c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
CCc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2CC)C1c1cccc([N+](=O)[O-])c1 | CI | 0 |
CCOc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OCC)C1c1ccc(NC(C)=O)cc1 | CI | 0 |
COc1cc(C2C(C(=O)Nc3ccc(Cl)c(Cl)c3)=C(C)NC(C)=C2C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1O | CI | 0 |
COc1cc(C2C(C(=O)Nc3cc(F)c(F)cc3F)=C(C)NC(C)=C2C(=O)Nc2cc(F)c(F)cc2F)ccc1O | CI | 0 |
CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccc(C)cc2)=C(C)N1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N(CCC(=O)O)c2ccccc2)cc1 | CI | 0 |
O=S(=O)(Nc1cccc(F)c1)c1ccc(F)cc1 | CI | 0 |
COc1ccc(S(=O)(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1.[NaH] | CI | 0 |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1.[NaH] | CI | 0 |
Cc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1 | CI | 0 |
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
O=C(O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
Nc1ccccc1S(=O)(=O)N(CC(=O)O)c1ccccc1 | CI | 0 |
Nc1cccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)c1 | CI | 0 |
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1 | CI | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1 | CI | 0 |
Cc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1 | CI | 0 |
Cc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1 | CI | 0 |
Cc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1 | CI | 0 |
O=C(O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 | CI | 0 |
O=C(O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 | CI | 0 |
O=C(O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
O=C(O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1 | CI | 0 |
CCc1cccc(C)c1NS(=O)(=O)c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nc2ccccc2C(C)(C)C)cc1 | CI | 0 |
CC(C)(C)c1ccccc1NS(=O)(=O)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1 | CI | 0 |
Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=O | CI | 0 |
N#CCCN(c1ccc(C=O)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | CM | 1 |
Cc1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CN(c1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] | CM | 1 |
CN(c1ccccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccccc1N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 | CI | 0 |
CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 | CI | 0 |
CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 | CI | 0 |
COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | CI | 0 |
CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | CI | 0 |
CN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 | CM | 1 |
Cc1cccc(N(CCC#N)S(=O)(=O)c2ccccc2)c1 | CI | 0 |
O=S(=O)(Nc1ccccc1Cl)c1ccccc1 | CI | 0 |
CSC(=NN=C(C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)SC | CI | 0 |
CSC(=S)NN=C(C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | CI | 0 |
CCCNC(=S)NN=C(C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | CI | 0 |
OCC12C3C4C5C3C1C5C42 | CI | 0 |
COC(=O)C12C3C4C1C1C2C3C41C(=O)O | CI | 0 |
COC(=O)C12C3C4C1C1C2C3C41I | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C4(C#N)C3C12C#N)C(C)C | CI | 0 |
OCC12C3C4C1C1C2C3C41CO | CI | 0 |
O=C(O)CC12C3C4C5C3C1C5C42 | CI | 0 |
CC(C)N(C(=O)C12C3C4C5C3C1(C(=O)O)C5C42)C(C)C | CI | 0 |
O=C(O)C12C3C4C1C1C2C3C41I | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41I)C(C)C | CI | 0 |
CN(C(=O)C12C3C4C1C1C4(C#N)C3C12C(=O)O)C(C)(C)C | CI | 0 |
CN(C(=O)C12C3C4C1(C(=O)O)C1C2C3(C(=O)O)C41C(=O)N(C)C(C)(C)C)C(C)(C)C | CI | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C(N)=O)C(C)(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(=O)N(C(C)C)C(C)C)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C1(I)C1C2C3(I)C41C(=O)N(C(C)C)C(C)C)C(C)C | CI | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C(=O)N(C)C(C)(C)C)C(C)(C)C | CI | 0 |
CN(C(=O)C12C3(C(=O)C(C)(C)C)C4C5(C#N)C3C1(C(=O)C(C)(C)C)C5C42C(=O)C(C)(C)C)C(C)(C)C | CI | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C#N)C(C)(C)C | CI | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C(O)C(C)(C)C)C(C)(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(O)C(C)(C)C)C(C)C | CI | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C(=O)C(C)(C)C)C(C)(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(=O)C(C)(C)C)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(=O)O)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(N)=O)C(C)C | CI | 0 |
COC(=O)C12C3C4C1C1C2C3C41C(=O)N(C(C)C)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C5(C#N)C3C1(I)C5C42I)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C5(C#N)C3C1(C#N)C5C42C#N)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C5(C(=O)O)C(C1C35I)C42C(=O)O)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C5(C#N)C3C1(C#N)C5C42I)C(C)C | CI | 0 |
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