smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(C=Cc1cccc(Cl)c1)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccccc1F)c1ccccc1 | CI | 0 |
O=C(C=Cc1cccc(Br)c1)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccccc1Cl)c1ccccc1 | CI | 0 |
N#Cc1cccc(C=CC(=O)c2ccccc2)c1 | CI | 0 |
O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1 | CI | 0 |
N#Cc1ccc(C=CC(=O)c2ccccc2)cc1 | CI | 0 |
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccccc1[N+](=O)[O-])c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)c1ccccc1 | CI | 0 |
COc1ccc(C=C(C(C)=O)C(=O)c2ccccc2)cc1 | CI | 0 |
COc1ccccc1C=C(C(C)=O)C(=O)c1ccccc1 | CI | 0 |
COc1cccc(C=C(C(C)=O)C(=O)c2ccccc2)c1 | CI | 0 |
CC(=O)C(=Cc1ccc(Br)cc1)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1cccc(F)c1)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1cccc(Cl)c1)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1ccccc1F)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1cccc(Br)c1)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1ccccc1Cl)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1cccc(C#N)c1)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1ccccc1Br)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)c1ccccc1 | CI | 0 |
Cc1ccc(C(=O)C=Cc2ccccc2O)c(C)c1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)C(=O)c2ccccc2)cc1 | CI | 0 |
COc1ccc(C=C(C#N)C(=O)c2ccccc2)cc1 | CI | 0 |
Cc1ccc(C=C(C#N)C(=O)c2ccccc2)cc1 | CI | 0 |
Cc1cccc(C=C(C#N)C(=O)c2ccccc2)c1 | CI | 0 |
N#CC(=Cc1ccc(F)cc1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccccc1)C(=O)c1ccccc1 | CI | 0 |
COc1cccc(C=C(C#N)C(=O)c2ccccc2)c1 | CI | 0 |
N#CC(=Cc1ccc(Cl)cc1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc(Br)cc1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1cccc(F)c1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1cccc(Cl)c1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1cccc(Br)c1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccccc1Cl)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1cccc(C#N)c1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc(C#N)cc1)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 | CI | 0 |
Nc1ccccc1C(=O)C=Cc1ccccc1O | CI | 0 |
O=C(C=Cc1ccccc1O)c1ccccc1Cl | CI | 0 |
O=C(C=Cc1ccccc1O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1 | CI | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C(C=Cc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl | CI | 0 |
COc1cc(C(=O)C=Cc2ccccc2O)ccc1O | CI | 0 |
Cc1ccc(C(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
O=C(C=Cc1ccccc1O)c1ccccc1 | CI | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 | CI | 0 |
Cc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)cc1 | CI | 0 |
O=C(C=Cc1cc(Cl)cc(Cl)c1O)c1cccc(O)c1 | CI | 0 |
COc1cc(C)c(C(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc1O | CI | 0 |
C=CCc1cc(OC)c(O)c(C(=O)C=Cc2ccc(OC)c(OC)c2)c1 | CI | 0 |
CN(C)c1ccc(C=C(C#N)C(=O)c2ccccc2)cc1Br | CI | 0 |
CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1Br | CI | 0 |
CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)C(=O)c1ccccc1 | CI | 0 |
COc1ccc(C=CC(=O)c2ccccc2)cc1OC | CI | 0 |
COc1cc(C=CC(=O)c2ccccc2)cc(OC)c1OC | CI | 0 |
COc1cc(C=C(C#N)C(=O)c2ccccc2)cc(OC)c1OC | CI | 0 |
COc1cc(C=C(C#N)C(=O)c2ccccc2)ccc1O | CI | 0 |
CCOC(=O)C(=Cc1ccc(O)c(OC)c1)C(=O)c1ccccc1 | CI | 0 |
COc1ccccc1C=C(C#N)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccccc1Br)C(=O)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccccc1F)C(=O)c1ccccc1 | CI | 0 |
Cc1cc(C)c(C(=O)C=Cc2ccccc2)c(C)c1 | CI | 0 |
CC(=Cc1ccccc1)C(=O)c1c(C)cc(C)cc1C | CI | 0 |
CCOC(=O)C(C)(C)Oc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1 | CI | 0 |
COc1ccc(C=CC(=O)c2cc(C)ccc2OC(C)=O)cc1 | CI | 0 |
COc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1 | CI | 0 |
N#CCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC#N)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC#N)cc2)cc1OC | CI | 0 |
COc1cc(C(=O)C=Cc2ccc(OCC#N)cc2)cc(OC)c1OC | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=N)N)cc2)cc1.Cl | CI | 0 |
COc1cccc(C=CC(=O)c2ccccc2)c1O | CM | 1 |
CCOc1ccc(C=CC(=O)c2ccccc2)cc1 | CI | 0 |
CC(C)C=Cc1cc(C=CC(=O)c2cc(C=CC(C)C)c(O)cc2O)ccc1O | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=N)N)cc2)cc1OC.Cl | CI | 0 |
N#Cc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)cc1 | CI | 0 |
CN(C)c1ccc(C=CC(=O)c2ccc(O)cc2)cc1 | CI | 0 |
O=C(C=Cc1ccc(O)cc1)c1cc(O)cc(O)c1 | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)c1cc(O)cc(O)c1 | CI | 0 |
COc1cc(C=CC(=O)c2ccc(O)c(OC)c2)ccc1O | CI | 0 |
CC(C)(C)C(=O)Oc1ccc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1 | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccccc2)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(Cl)cc2)cc(CN(C)C)c1O.Cl | CI | 0 |
COc1ccc(C=CC(=O)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc1.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccccc2Cl)cc(CN(C)C)c1O.Cl | CI | 0 |
Cc1ccc(C=CC(=O)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc1.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2c(Cl)cccc2Cl)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(Br)cc2)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(F)cc2)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(O)cc2)cc(CN(C)C)c1O.Cl | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.