smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc2nc(C(=O)O)c(O)nc2c1 | CI | 0 |
CCOC(=O)c1nc2cc(F)cc(F)c2nc1O | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1O | CI | 0 |
CCOC(=O)C(C)c1nc2cc(C(F)(F)F)ccc2nc1O | CI | 0 |
CCOC(=O)C(C)c1nc2ccc(C(F)(F)F)cc2nc1O | CI | 0 |
CCOC(=O)C(C)c1nc2cc(F)c(F)cc2nc1O | CI | 0 |
CCOC(=O)Cc1nc2cc(F)c(F)cc2nc1O | CI | 0 |
CCc1nc2ccc(C(F)(F)F)cc2nc1O | CI | 0 |
CCc1nc2cc(F)ccc2nc1O | CI | 0 |
Cc1nc2cc(F)c(F)cc2nc1O | CI | 0 |
Cc1nc2cc(C(F)(F)F)ccc2nc1O | CI | 0 |
Cc1ccc2nc(C(C)C)c(O)nc2c1 | CI | 0 |
CC(C)c1nc2cc(C(F)(F)F)ccc2nc1O | CI | 0 |
CC(C)(C)C(O)=Cc1nc2ccc(C(F)(F)F)cc2nc1O | CI | 0 |
CC(C)(C)C(O)=Cc1nc2cc(C(F)(F)F)ccc2nc1O | CI | 0 |
Oc1nc2cc(C(F)(F)F)ccc2nc1CBr | CI | 0 |
CC(C)(C)C(O)=Cc1nc2cc(F)c(F)cc2nc1O | CI | 0 |
CC(O)=C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)OCC=C(C)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
BrCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(O)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCC(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
C=CCCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
N#CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
OCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
C=C=C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CS(=O)(=O)NC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
N#CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(O)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)OC(C)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
C=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(C)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
N#CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)C[PH](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
CCOC(=O)C[PH](c1cccc(F)c1)(c1cccc(F)c1)c1cccc(F)c1 | CI | 0 |
CCOC(=O)C[PH](c1cccc(OC)c1)(c1cccc(OC)c1)c1cccc(OC)c1 | CI | 0 |
CCOC(=O)C[PH](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1 | CI | 0 |
CCOC(=O)C[PH](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1 | CI | 0 |
COC(=O)C(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(O)CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCCCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
ClCC=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)C(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(C)=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
C=CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
C=CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
BrCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCCCCC(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
COCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
FC(F)(F)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(NC(=O)OCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)OCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O | CI | 0 |
CCC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1cc(O)cc(O)c1N=Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOc1ccc(N=Nc2ccc(N)cc2N)cc1 | CI | 0 |
O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O | CI | 0 |
Cc1cc(N=Nc2ccc([N+](=O)[O-])cc2)c(NCC(O)C(O)C(O)CO)cc1C | CI | 0 |
O=S(=O)(O)c1ccc(N=Nc2ccc(O)cc2O)cc1 | CI | 0 |
O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1 | CI | 0 |
O=S(=O)(O)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1 | CI | 0 |
Cc1cc(N=Nc2ccccc2)ccc1NCS(=O)(=O)O | CI | 0 |
COc1cc(N=Nc2ccccc2)ccc1NCS(=O)(=O)O | CI | 0 |
O=[N+]([O-])c1ccc(N=Nc2c(F)cc(NCS(=O)(=O)O)cc2F)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(N=Nc2ccc(N=C=S)cc2)cc1 | CI | 0 |
Cc1cc(N(CCCl)CCCl)ccc1N=Nc1ccccc1 | CI | 0 |
CS(=O)CCN=Cc1ccc(N=Nc2ccc(O)cc2)cc1 | CI | 0 |
N=C(N)c1ccc(N=Nc2ccc(N)cc2N)cc1 | CI | 0 |
COc1cc(N=Nc2ccccc2)cc(C=NNC(N)=S)c1O | CI | 0 |
CC(SC(=O)Nc1ccc(N=Nc2ccccc2)cc1)C(=O)O | CI | 0 |
O=C(O)CSC(=O)Nc1ccc(N=Nc2ccccc2)cc1 | CI | 0 |
O=C(O)CCCSC(=O)Nc1ccc(N=Nc2ccccc2)cc1 | CI | 0 |
COc1cc(N=Nc2ccccc2C(=O)O)cc(C=NNNC(N)=S)c1O | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1cccc(Cl)c1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1ccc(C(=O)O)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1cccc(C(=O)O)c1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1ccccc1[N+](=O)[O-] | CI | 0 |
CCOC(=O)c1ccc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1ccc(Br)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1ccc(S(N)(=O)=O)cc1 | CI | 0 |
Cc1ccc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)c(Br)c1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1cc(Cl)ccc1Cl | CI | 0 |
COc1cc(NCC(C#N)C#N)ccc1N=Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1cc(NCC(C#N)C#N)ccc1N=Nc1ccc(Cl)cc1 | CI | 0 |
CN(C)Cc1cc(N=Nc2ccccc2)ccc1O | CI | 0 |
CN(C)Cc1cc(N=Nc2ccccc2Cl)ccc1O | CI | 0 |
CN(C)Cc1cc(N=Nc2cccc(Cl)c2)ccc1O | CI | 0 |
CN(C)Cc1cc(N=Nc2ccc(Cl)cc2)ccc1O | CI | 0 |
CN(C)Cc1cc(N=Nc2c(Cl)cccc2Cl)ccc1O | CI | 0 |
Cc1cccc(N=Nc2ccc(O)c(CN(C)C)c2)c1 | CI | 0 |
Cc1ccc(N=Nc2ccc(O)c(CN(C)C)c2)cc1 | CI | 0 |
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