smiles stringlengths 4 580 | activity stringclasses 3 values | HIV_active int64 0 1 |
|---|---|---|
CCCCCCCCCCCCCCCc1ccc(OCC(O)CO)cc1 | CI | 0 |
NC(=S)Nc1cc(Cl)ccc1Cl | CI | 0 |
N#Cc1ccc([N+](=O)[O-])cc1NC(N)=S | CI | 0 |
Cc1cc(OCC(O)CO)ccc1Cl | CI | 0 |
OCC(O)COc1ccc(Br)cc1 | CI | 0 |
COc1cc(C(=O)NO)ccc1O | CI | 0 |
CC(=O)C=Cc1cccc(N=S)c1 | CI | 0 |
N#Cc1ccccc1C=NO | CI | 0 |
NNC(=O)CNC(=O)c1ccc(Cl)cc1Cl | CI | 0 |
COc1c(NC(=O)CC(C)=O)c([Hg]OC(C)=O)c(OC)c(Cl)c1[Hg]OC(C)=O | CI | 0 |
CC(=O)CC(=O)Nc1c(C)c([Hg]OC(C)=O)c(C)c([Hg]OC(C)=O)c1[Hg]OC(C)=O | CI | 0 |
CC(=O)c1ccc(OCC(O)CO)cc1 | CI | 0 |
COc1cc([Hg]OC(C)=O)c(OC)c(NC(=O)CC(C)=O)c1[Hg]OC(C)=O | CI | 0 |
Cc1cccc(Cl)c1NC(N)=S | CI | 0 |
COC(=O)C(C)Oc1ccc(O)cc1 | CI | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)NN | CI | 0 |
CCOc1ccccc1NC(=O)CCC(=O)OC | CI | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F | CI | 0 |
CCCCCCC(=O)CC(=O)C(=O)Nc1ccccc1C | CI | 0 |
COc1ccc(NC(=O)C(=NO)C(C)=O)cc1 | CI | 0 |
CC(=O)C(=NO)C(=O)NCc1ccccc1 | CI | 0 |
CC(=O)C(=NO)C(=O)NCCc1ccccc1 | CI | 0 |
OCC(O)COc1ccc(F)cc1 | CI | 0 |
CC(C)c1cc(OCC(O)CO)cc(C(C)C)c1 | CI | 0 |
OCC(O)COc1c(Cl)ccc(Cl)c1Cl | CI | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=NO)C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
CCOC(=O)C(=Cc1cccc(F)c1)C(=O)OCC | CI | 0 |
CCOC(=O)C(=Cc1ccc(Cl)cc1)P(=O)(OCC)OCC | CI | 0 |
CCOC(=O)C(=Cc1cccc(F)c1)P(=O)(OCC)OCC | CI | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)C(C)=O | CI | 0 |
CCOC(=O)C(=Cc1cccc(C#N)c1)C(C)=O | CI | 0 |
CCOC(=O)C(C#N)=Cc1cccc(F)c1 | CI | 0 |
CCOC(=O)C(C#N)=Cc1ccc(C#N)cc1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(F)cc1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(Cl)cc1 | CI | 0 |
CN(C)c1ccc(C=CC(=O)C(C)(C)C)cc1 | CI | 0 |
COc1ccc(C=CC(=O)C(C)(C)C)cc1 | CI | 0 |
COc1ccccc1C=CC(=O)C(C)(C)C | CI | 0 |
COc1cccc(C=CC(=O)C(C)(C)C)c1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1ccc(Br)cc1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1cccc(F)c1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1ccccc1F | CI | 0 |
CC(C)(C)C(=O)C=Cc1ccccc1Cl | CI | 0 |
CC(C)(C)C(=O)C=Cc1cccc(C#N)c1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1cccc([N+](=O)[O-])c1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1ccc(C#N)cc1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOC(=O)C=Cc1ccc(N(C)C)cc1 | CI | 0 |
CCOC(=O)C=Cc1ccc(OC)cc1 | CI | 0 |
CCOC(=O)C=Cc1ccc(F)cc1 | CI | 0 |
CCOC(=O)C=Cc1ccccc1OC | CI | 0 |
CCOC(=O)C=Cc1cccc(OC)c1 | CI | 0 |
CCOC(=O)C=Cc1ccc(Br)cc1 | CI | 0 |
CCOC(=O)C=Cc1cccc(F)c1 | CI | 0 |
CCOC(=O)C=Cc1cccc(Cl)c1 | CI | 0 |
CCOC(=O)C=Cc1ccccc1Cl | CI | 0 |
CCOC(=O)C=Cc1cccc(C#N)c1 | CI | 0 |
CCOC(=O)C=Cc1ccccc1Br | CI | 0 |
CCOC(=O)C=Cc1ccc(C#N)cc1 | CI | 0 |
CCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)C=Cc1ccc(C)cc1 | CI | 0 |
OCC(O)COc1c(Cl)cc(Cl)cc1Cl | CI | 0 |
CC(=O)Nc1ccc(OCC(O)CO)cc1 | CI | 0 |
O=C(O)C=CC(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCCCCCCCCCC(=O)OC(COC(N)=O)COc1ccc(Cl)cc1 | CI | 0 |
O=C(O)c1cc(Cl)cc(NC(=O)C(Cl)Cl)c1Cl | CI | 0 |
CCCCNC(=O)OCC(COc1ccccc1OC)OC(=O)NCCCC | CI | 0 |
COc1ccc(OC)c(C(=O)C=CC(=O)O)c1 | CI | 0 |
CCc1ccccc1NC(=O)C(=NO)C(C)=O | CI | 0 |
CC(=O)c1ccc(NC(=S)NN)cc1 | CI | 0 |
CC(=O)c1ccc(NC(=S)NN)cc1.Cl | CI | 0 |
COc1cc(CC(=O)O)c([N+](=O)[O-])cc1OC | CI | 0 |
N#CC=Cc1ccc(Cl)cc1 | CI | 0 |
N#CC=Cc1cccc(F)c1 | CI | 0 |
N#CC=Cc1cccc(Cl)c1 | CI | 0 |
N#CC=Cc1cccc(Br)c1 | CI | 0 |
N#CC=Cc1cccc(C#N)c1 | CI | 0 |
N#CC=Cc1ccc(C#N)cc1 | CI | 0 |
CN(C)c1ccc(C=CC#N)cc1 | CI | 0 |
N#CC=Cc1ccc(F)cc1 | CI | 0 |
COc1ccccc1C=CC#N | CI | 0 |
COc1cccc(C=CC#N)c1 | CI | 0 |
COC(=O)C(=O)C(C(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
O=[N+]([O-])CCc1cccc([N+](=O)[O-])c1 | CI | 0 |
Cc1cc(C)cc(NC(N)=S)c1 | CI | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(F)cc1 | CI | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(S(=O)(=O)NNS(C)(=O)=O)cc1 | CI | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccc(F)cc1 | CI | 0 |
CS(=O)(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccccc1 | CI | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(OC)cc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)P(=O)(OCC)OCC | CI | 0 |
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