smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | CI | 0 |
N#CC(=Cc1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
COc1ccc(C=C(C#N)c2ccccc2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccccc2)cc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2ccc(N(C)C)cc2)cc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2cccc(N)c2)cc1 | CI | 0 |
COc1ccc(C=C(C#N)c2ccc(OC)cc2)cc1 | CI | 0 |
N#CC(=Cc1ccccc1)c1ccc(Cl)cc1 | CI | 0 |
CCOC(=O)c1ccc(C(C#N)=Cc2ccc(Cl)cc2)cc1 | CI | 0 |
C=CCc1cc(C(CC)=C(CC)c2ccc(OCCN(CC)CC)c(CC=C)c2)ccc1OCCN(CC)CC | CI | 0 |
CC(=O)Nc1ccc(C=C(C#N)c2ccccc2)cc1 | CI | 0 |
COc1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1 | CI | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc(C(F)(F)F)cc2)cc1 | CI | 0 |
CCN(CC)CCOc1ccc(C=C(C#N)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | CI | 0 |
CCN(CC)CCOc1ccc(C=C(C#N)c2ccc(OCCN(CC)CC)cc2)cc1 | CI | 0 |
CCC(=C(C#N)c1ccc(F)cc1)c1ccc(OCCN(CC)CC)cc1 | CI | 0 |
CCC(=C(C#N)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | CI | 0 |
CCC(=C(C#N)c1ccc(Cl)cc1)c1ccc(OCCN(CC)CC)cc1 | CI | 0 |
CCCCCCCSc1ccc(C=C(C#N)c2ccc(OCCN(CC)CC)cc2)cc1 | CI | 0 |
CCSc1ccc(C=C(C#N)c2ccc(OCCN(CC)CC)cc2)cc1 | CI | 0 |
CCN(CC)CCOc1cccc(C=C(C#N)c2ccccc2)c1 | CI | 0 |
CCN(CC)CCOc1ccc(C=C(C#N)c2ccc(N(CC)CC)cc2)cc1 | CI | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccccc2OCCN(CC)CC)cc1 | CI | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc(SC(C)C)cc2)cc1 | CI | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc(OCCO)cc2)cc1 | CI | 0 |
COc1ccc(OC)c(C=Cc2ccccc2)c1 | CI | 0 |
N#CC(=Cc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1 | CI | 0 |
N#CC(=Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
N#CC(=C(C#N)c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)Nc1ccccc1C(C#N)=Cc1ccccc1 | CI | 0 |
N#CC(=Cc1ccccc1)c1ccccc1[N+](=O)[O-] | CI | 0 |
COc1ccc(C=C(C#N)c2ccccc2[N+](=O)[O-])cc1 | CI | 0 |
COc1ccc([N+](=O)[O-])c(C(C#N)=Cc2ccccc2)c1 | CI | 0 |
N#CC(=Cc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-] | CI | 0 |
CCC(=C(C#N)c1ccc(OC)cc1)c1ccc(N(C)C)cc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2ccccc2OC)cc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2cccc(OC)c2OC)cc1 | CI | 0 |
COc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2ccc(OC)c(OC)c2)cc1 | CI | 0 |
COc1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1OC | CI | 0 |
COc1ccc(C=C(C#N)c2ccc(C)cc2)cc1OC | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)c(Cl)c1 | CI | 0 |
COc1ccc(OC)c(C=C(C#N)c2ccc([N+](=O)[O-])cc2)c1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Cl)cc2)c(Cl)c1 | CI | 0 |
N#CC(=Cc1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
N#CC(=Cc1cc(Cl)cc(Cl)c1O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)Nc1ccc(C=C(C#N)c2ccc(C)cc2)cc1 | CI | 0 |
N#CC(=Cc1cc(Br)cc(Br)c1O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1O | CI | 0 |
COc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1OC | CM | 1 |
CCOc1ccc(C=C(C#N)c2cccc(Cl)c2)cc1 | CI | 0 |
Cc1ccc(C(C#N)=Cc2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
COc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] | CI | 0 |
CCc1ccc(C(C#N)=Cc2ccccc2Cl)cc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2ccc(N(C)CCC#N)cc2)cc1 | CI | 0 |
CN(CCC#N)c1ccc(C=C(C#N)c2ccc(Br)cc2)cc1 | CI | 0 |
CCc1ccc(C(C#N)=Cc2ccc(N(C)CCC#N)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(C#N)=Cc2ccc(N(C)CCC#N)cc2)cc1 | CI | 0 |
CN(CCC#N)c1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1 | CI | 0 |
CCc1ccc(C(C#N)=Cc2ccc(OC)cc2)cc1 | CI | 0 |
N#CC(=Cc1cccc(N)c1)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
N#CC(=C(N)c1ccccc1)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(C#N)=Cc2cc(OC)c(OC)c(OC)c2)cc1 | CI | 0 |
CN(CCC#N)c1ccc(C=C(C#N)c2cccc(C(F)(F)F)c2)cc1 | CI | 0 |
Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 | CI | 0 |
COc1cc(C=Cc2ccc(O)c(OC)c2)cc(OC)c1 | CI | 0 |
N#CC(=Cc1ccccc1)c1ccccc1F | CI | 0 |
N#CC(=Cc1ccccc1)c1cccc(F)c1 | CI | 0 |
N#CC(=Cc1ccccc1)c1ccc(F)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2cccc(F)c2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(F)cc2)cc1 | CI | 0 |
N#CC(=Cc1ccccc1)c1ccc(F)cc1F | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(F)cc2F)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccccc2Cl)cc1 | CM | 1 |
CN(C)c1ccc(C=C(C#N)c2cccc(Cl)c2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Cl)cc2Cl)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2c(Cl)cccc2Cl)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Cl)c(Cl)c2)cc1 | CI | 0 |
N#CC(=Cc1ccccc1)c1cccc(Br)c1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccccc2Br)cc1 | CM | 1 |
CN(C)c1ccc(C=C(C#N)c2cccc(Br)c2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Br)cc2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Br)cc2Br)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2c(Br)cccc2Br)cc1 | CI | 0 |
N#CC(=Cc1ccccc1)c1cccc(I)c1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)c2cccc(I)c2)cc1 | CI | 0 |
Cc1ccc(C(C#N)=Cc2ccc(N(C)C)cc2)cc1 | CI | 0 |
Cc1cc(C)cc(C(C#N)=Cc2ccc(N(C)C)cc2)c1 | CI | 0 |
Cc1ccc([N+](=O)[O-])cc1C(C#N)=Cc1ccccc1 | CI | 0 |
Cc1cc(C(C#N)=Cc2ccc(N(C)C)cc2)cc(C)c1[N+](=O)[O-] | CI | 0 |
Cc1ccc(C(C#N)=Cc2ccccc2)cc1 | CI | 0 |
N#CC(=Cc1ccccc1Cl)c1ccccc1 | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O[Si](C)(C)C(C)(C)C | CI | 0 |
COc1ccc(C(Cl)=C(C=O)c2ccc(OC)c(OC)c2)cc1OC | CA | 1 |
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