smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(N(CCC#N)S(C)(=O)=O)ccc1C=O | CI | 0 |
CS(=O)(=O)N(CCC#N)c1ccc(C=O)cc1 | CI | 0 |
N#CC(=Cc1cc(O)c(O)c(O)c1)C(N)=O | CI | 0 |
CN(C)c1ccc(C=C(C#N)C(=O)O)cc1 | CI | 0 |
COc1cccc(C=C(C#N)C(=O)O)c1 | CI | 0 |
COc1ccccc1C=C(C#N)C(=O)O | CI | 0 |
N#CC(=Cc1ccc(F)cc1)C(=O)O | CI | 0 |
N#CC(=Cc1ccccc1F)C(=O)O | CI | 0 |
N#CC(=Cc1ccc(C#N)cc1)C(=O)O | CI | 0 |
N#CC(=Cc1cccc(C#N)c1)C(=O)O | CI | 0 |
N#CC(=Cc1ccccc1[N+](=O)[O-])C(=O)O | CI | 0 |
CN(C)c1ccc(C=CC(=O)O)cc1 | CI | 0 |
COc1ccccc1C=CC(=O)O | CI | 0 |
O=C(O)C=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(C(C)=C(C#N)C#N)cc1 | CI | 0 |
CC(=C(C#N)C#N)c1ccc(F)cc1 | CI | 0 |
O=C(O)C=Cc1ccccc1[N+](=O)[O-] | CI | 0 |
C=CCCC(C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C(=O)O)C(=O)O)cc1 | CI | 0 |
COc1ccc(C=C(C(=O)O)C(=O)O)cc1 | CI | 0 |
Cc1ccc(C=C(C(=O)O)C(=O)O)cc1 | CI | 0 |
O=C(O)C(=Cc1ccc(Br)cc1)C(=O)O | CI | 0 |
O=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O | CI | 0 |
CCOC(=O)C(F)=Cc1ccc(OC)cc1 | CI | 0 |
CCOC(=O)C(F)=Cc1ccc(C)cc1 | CI | 0 |
CCOC(=O)C(F)=Cc1cccc(C)c1 | CI | 0 |
CCOC(=O)C(F)=Cc1ccc(F)cc1 | CI | 0 |
CCOC(=O)C(F)=Cc1cccc(F)c1 | CI | 0 |
CCOC(=O)C(F)=Cc1ccc(C#N)cc1 | CI | 0 |
CCOC(=O)C(F)=Cc1cccc(C#N)c1 | CI | 0 |
CCOC(=O)C(F)=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOC(=O)C(F)=Cc1cccc([N+](=O)[O-])c1 | CI | 0 |
CC(=Cc1ccc(N(C)C)cc1)C(=O)O | CI | 0 |
CC(=Cc1ccc(F)cc1)C(=O)O | CI | 0 |
CC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O | CI | 0 |
CC(C=O)=Cc1ccc(N(C)C)cc1 | CI | 0 |
COc1ccc(C=C(C)C=O)cc1 | CI | 0 |
CC(C=O)=Cc1ccc(F)cc1 | CI | 0 |
CC(C=O)=Cc1cccc(F)c1 | CI | 0 |
CC(C=O)=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C=C(C#N)C#N)=Cc1ccc(N(C)C)cc1 | CI | 0 |
COc1ccc(C=C(C)C=C(C#N)C#N)cc1 | CI | 0 |
CC(C=C(C#N)C#N)=Cc1ccc(C)cc1 | CI | 0 |
CC(C=C(C#N)C#N)=Cc1ccccc1 | CI | 0 |
CC(C=C(C#N)C#N)=Cc1ccc(F)cc1 | CI | 0 |
CC(C=C(C#N)C#N)=Cc1cccc(F)c1 | CI | 0 |
CC(C=C(C#N)C#N)=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCCCCCC=CCCCCCCCc1cccc(O)c1C(=O)O | CI | 0 |
C=CCC=CCC=CCCCCCCCc1cccc(O)c1C(=O)O | CI | 0 |
Cl.NCCSC=CC(=O)OCc1ccc(Br)cc1 | CI | 0 |
CCOC(=S)Sc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1ccc(NCCS(=O)(=O)O)c([N+](=O)[O-])c1.[NaH] | CI | 0 |
O=C(O)C(CS(=O)(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[NaH] | CI | 0 |
COC(=O)C(N)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].Cl | CI | 0 |
NC(CSCc1ccccc1)C(=O)O | CI | 0 |
NC(CCC(=O)NC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O | CI | 0 |
CC(=O)C(=N)Nc1ccccc1 | CI | 0 |
CC(=O)C(=N)NCc1ccccc1 | CI | 0 |
Nc1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1 | CI | 0 |
Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-] | CI | 0 |
O=C(O)C=CSc1ccccc1C(=O)O | CI | 0 |
C=CCONC(=O)c1ccc(Cl)cc1 | CI | 0 |
CN(C)CCc1ccc(Cl)cc1Cl.Cl | CI | 0 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)O)C(C)C | CI | 0 |
COc1ccc(S(=O)(=O)NNS(C)(=O)=O)cc1OC | CI | 0 |
COc1ccc(S(=O)(=O)NNS(C)(=O)=O)cc1 | CI | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(OC)cc1 | CI | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Br)cc1 | CI | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CC(C)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C#N | CI | 0 |
CCOc1ccccc1NC(=NC(=O)CC)SC.I | CI | 0 |
CC(=O)C=CC(=O)NNS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC(C)N(C(=O)c1cccc(C(=O)N(C(C)C)C(C)C)c1)C(C)C | CI | 0 |
CCOc1ccc(NC(=O)C(=O)NO)cc1 | CI | 0 |
O=C(NO)C(=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
O=C(NO)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
COc1ccc(NC(=O)C(=O)NO)c(OC)c1 | CI | 0 |
CC(=O)c1ccc(NC(=O)C(=NNC(N)=O)C(C#N)CC(C)(C)C=O)cc1 | CI | 0 |
COC(=O)C(=O)C(C(C)=O)C(=O)C(=O)Nc1ccc(C)cc1C | CI | 0 |
CC(C)(C)c1cc(C(P(=O)(O)O)P(=O)(O)O)cc(C(C)(C)C)c1O.[NaH] | CI | 0 |
CC(C)(C)c1cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)cc(C(C)(C)C)c1O.[NaH] | CM | 1 |
NC(CCCNCc1ccccc1)C(=O)O | CI | 0 |
NC(CCCNCc1ccccc1O)C(=O)O | CI | 0 |
NC(CCCCNCc1ccccc1)C(=O)O | CI | 0 |
NC(CCCCNCc1ccccc1O)C(=O)O | CI | 0 |
NCC(NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CCOC(=O)C(=O)Nc1c(F)cc(F)cc1Br | CI | 0 |
COC(=O)CCC(=O)CC(=O)C(=O)Nc1ccc(F)cc1 | CI | 0 |
COc1cccc(NC(=O)C(CS(=O)(=O)CCC(C(C)=O)C(C)=O)=NNC(C)(C)C)c1 | CI | 0 |
CCOP(=O)(OCC)C(C(=O)OC)C(=O)C(=O)Nc1c(C)cc(Br)cc1C | CI | 0 |
CCOP(=O)(OCC)C(C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
COC(=O)C(CC(C)=O)CS(=O)(=O)CC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 | CI | 0 |
COC(=O)C(=NNC(C)(C)C)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C | CI | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C | CI | 0 |
CC(=O)c1ccc(NC(=O)C(=O)C(C#N)CC(C)(C)C=O)cc1 | CI | 0 |
CC(C)(C=O)CC(C#N)C(=NNC(N)=O)C(=O)Nc1ccccc1C(N)=O | CI | 0 |
N=C(N)NN=C(Cc1ccccc1)NN | CI | 0 |
Cc1cccc(C(=O)NCCN(C)C)c1[N+](=O)[O-].Cl | CI | 0 |
CCc1cccc(C(=O)NCCN(C)C)c1[N+](=O)[O-].Cl | CI | 0 |
CC(C)c1cccc(C(=O)NCCN(C)C)c1[N+](=O)[O-].Cl | CI | 0 |
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