smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc(C=Cc2ccc(OC)c(OC)c2)cc(OC)c1 | CI | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)Oc1ccc(C=Cc2ccc(OP(=O)(O)OCCCCCCCCCCCCCCCC)cc2)cc1.[NaH] | CI | 0 |
COc1ccc(C(=Cc2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)O)cc1 | CI | 0 |
COc1ccc(C(Cl)=C(C=O)c2ccccc2)cc1OC | CI | 0 |
COc1cc(Br)c(C(=Cc2ccccc2N)C(=O)O)cc1OC | CI | 0 |
CSC(=C(S)c1ccccc1)c1ccccc1 | CI | 0 |
O=CC(=C(Cl)c1ccc(O)cc1)c1ccccc1 | CI | 0 |
CCCS(=O)(=O)C(=C(c1ccc(Br)cc1)S(=O)(=O)CCC)c1ccc(Br)cc1 | CI | 0 |
CC(C)CS(=O)(=O)C(=C(c1ccc(Br)cc1)S(=O)(=O)CC(C)C)c1ccc(Br)cc1 | CI | 0 |
N#CC(=Cc1cccc(C#N)c1)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1ccc(N(C)C)cc1)c1ccccc1 | CI | 0 |
COc1ccc(C=C(C(C)=O)c2ccccc2)cc1 | CI | 0 |
CC(=O)C(=Cc1cccc(F)c1)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc(C#N)cc1)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccccc1[N+](=O)[O-])c1ccccc1 | CI | 0 |
COc1ccc(C=C(C(=O)O)c2ccccc2)cc1 | CI | 0 |
O=C(O)C(=Cc1ccc(F)cc1)c1ccccc1 | CI | 0 |
O=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 | CI | 0 |
COc1ccc(C=C(C#N)c2ccccc2)cc1OC | CI | 0 |
N#CC(=Cc1c(Cl)cccc1Cl)c1ccccc1 | CI | 0 |
COc1ccccc1C=C(C#N)c1ccccc1 | CI | 0 |
N#CC(=Cc1cccc(Cl)c1Cl)c1ccccc1 | CI | 0 |
Cc1ccc(C=C(C#N)c2ccccc2)cc1 | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCC(=O)O | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C(N)CCC(=O)O.O=C(O)C(F)(F)F | CI | 0 |
O=C(O)C(=Cc1ccccc1[N+](=O)[O-])c1ccccc1 | CI | 0 |
COc1ccc(OC)c(C=C(C#N)c2ccccc2)c1 | CI | 0 |
COc1cc(C=C(C#N)c2ccccc2)cc(OC)c1 | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.[NaH] | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)O.[NaH] | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C(N)CCC(=O)O.Cl | CI | 0 |
N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO | CI | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CC(N)C(=O)O.Cl | CI | 0 |
CCN(CC)Cc1c(C=Cc2cc(OC)c(OC)c(OC)c2)ccc(OC)c1O.Cl | CI | 0 |
CC(=O)Nc1ccc(C=Cc2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | CI | 0 |
COc1cccc(C(C=O)=C(Cl)c2ccc(OC)c(OC)c2)c1 | CI | 0 |
COc1cccc(C(Cl)=C(C=O)c2cccc(OC)c2)c1 | CI | 0 |
CCOc1ccc(C(Cl)=C(C=O)c2ccc(OC)c(OC)c2)cc1OCC | CI | 0 |
CCCOc1ccc(C(Cl)=C(C=O)c2ccc(OC)c(OC)c2)cc1OCCC | CI | 0 |
COc1ccc(C(Cl)=C(C=NO)c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
COc1cc(C=Cc2ccc(SC)cc2)cc(OC)c1OC | CI | 0 |
O=C(O)c1cc(C=Cc2cc(O)ccc2O)ccc1O | CI | 0 |
COc1ccc(C=C(Cl)c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(C=C(Cl)c2ccc(OC)c(OC)c2)cc1OC | CM | 1 |
COc1ccc(C(Cl)=Cc2cc(OC)ccc2OC)cc1 | CI | 0 |
COc1ccc(C(Cl)=Cc2ccc(Cl)c(Cl)c2)cc1 | CI | 0 |
CCOc1ccc(C=C(Cl)c2ccc(OC)cc2)cc1 | CI | 0 |
CCOc1ccc(C=C(Cl)c2ccc(OC)c(OC)c2)cc1 | CI | 0 |
CC(=C(C)c1ccc(O)cc1)c1ccc(O)cc1 | CI | 0 |
CCC(=Cc1ccc(OC)cc1)c1ccc(OC)cc1 | CI | 0 |
Cl.Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | CI | 0 |
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CI | 0 |
CN(C)c1cccc(C=C(C#N)c2ccccc2)c1 | CI | 0 |
Oc1ccc(C=Cc2ccc(O)c(O)c2)cc1O | CI | 0 |
COC(=O)c1ccc(C=Cc2cc(O)ccc2O)cc1 | CI | 0 |
COc1ccc(C(Cl)=C(C#N)c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
COc1ccc(C=C(C(=O)OCC(C)C)c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
C=CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 | CI | 0 |
COc1cccc(C=Cc2ccc(O)cc2)c1 | CI | 0 |
CCOC(=O)Nc1ccc(C(=O)C=Cc2ccc(N(CC)CC)cc2)cc1 | CI | 0 |
COc1ccc(C=CC(=O)c2c(OC)cc(OC)c(OC)c2O)cc1 | CI | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccccc1 | CI | 0 |
CC(=O)Oc1ccccc1C(=O)C=Cc1ccccc1 | CI | 0 |
COc1cc(OC)c(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1 | CI | 0 |
O=C(C=Cc1cccc(C(F)(F)F)c1)c1ccccc1 | CI | 0 |
CC(C)(C)c1cc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1 | CM | 1 |
O=C(C=Cc1ccc(O)cc1)c1cc(Cl)ccc1O | CI | 0 |
CC(C)(C)c1cc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O | CI | 0 |
COc1ccc(C(=O)C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 | CI | 0 |
CC(C)(C)c1cc(C(=O)C=Cc2ccccc2)cc(C(C)(C)C)c1O | CI | 0 |
COc1ccc(C=CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 | CI | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 | CI | 0 |
O=C(C=Cc1ccccc1Cl)c1ccc(Cl)cc1Cl | CI | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccccc1Cl | CI | 0 |
O=C(C=Cc1ccccc1)c1ccc(Cl)cc1Cl | CI | 0 |
O=C(C=Cc1ccccc1Cl)c1ccccc1Cl | CI | 0 |
Cc1ccc(C(=O)C=Cc2ccccc2Cl)cc1 | CI | 0 |
CC(=O)C(=Cc1ccc(Cl)cc1)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=Cc1ccc(C#N)cc1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(OC)cc1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(C)cc1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(F)cc1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccccc1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(Br)cc1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 | CI | 0 |
Nc1cccc(C(=O)C=Cc2ccccc2O)c1 | CI | 0 |
O=C(C=Cc1ccccc1O)c1ccc(O)cc1O | CA | 1 |
O=C(C=Cc1ccccc1O)c1cccc(O)c1 | CI | 0 |
O=C(C=Cc1ccccc1O)c1ccccc1O | CI | 0 |
CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1 | CI | 0 |
COc1ccc(C=CC(=O)c2ccccc2)cc1 | CI | 0 |
COc1ccccc1C=CC(=O)c1ccccc1 | CI | 0 |
COc1cccc(C=CC(=O)c2ccccc2)c1 | CI | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccc(Br)cc1)c1ccccc1 | CI | 0 |
O=C(C=Cc1cccc(F)c1)c1ccccc1 | CI | 0 |
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