smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc(C=CC(=O)O)ccc1O | CI | 0 |
O=C(O)C=Cc1ccc(O)cc1 | CI | 0 |
COc1cc(C(=O)O)ccc1O | CI | 0 |
CCOC(=O)CCC(=NNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OCC | CI | 0 |
COC(=O)Cc1cc(O)c(CC=C(C)CCC=C(C)C(O)C(=O)C=C(C)C)cc1O | CM | 1 |
CN(C)Cc1cc(C=O)cc(CN(C)C)c1O | CI | 0 |
N#CC(C#N)=Cc1cc(O)c(O)c(O)c1 | CI | 0 |
Nc1ccccc1.O=C(O)C(C(F)(F)F)C(F)(F)F | CI | 0 |
NNC(=O)CC(=O)Nc1ccccc1Cl | CI | 0 |
NNC(=O)CC(=O)Nc1cccc(Cl)c1 | CI | 0 |
NNC(=O)CC(=O)Nc1ccc(Cl)cc1 | CI | 0 |
COc1ccccc1NC(=O)CC(=O)NN | CI | 0 |
COc1cccc(NC(=O)CC(=O)NN)c1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)NN)cc1 | CI | 0 |
NNC(=O)CC(=O)Nc1ccc(C(=O)O)cc1 | CI | 0 |
COC(N)=C(C#N)N=Cc1ccccc1 | CI | 0 |
NC(=O)SCC(=O)NNc1ccccc1 | CI | 0 |
O=Nc1ccc(O)c(Cl)c1 | CI | 0 |
Cc1cc(N=O)cc(Cl)c1O | CI | 0 |
COc1cccc([N+](=O)[O-])c1N=O | CI | 0 |
Cc1ccccc1N=O | CI | 0 |
Cc1cc(O)ccc1N=O | CI | 0 |
CNc1ccc(N=O)cc1 | CI | 0 |
Cc1cc(N=O)cc(C)c1O | CI | 0 |
CCN(CC)c1ccc(N=O)c(O)c1 | CI | 0 |
Cc1cc(N(CCCl)CCCl)ccc1N=O | CI | 0 |
CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O | CI | 0 |
CC(C)(C)c1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1 | CI | 0 |
CSSc1ccccc1 | CI | 0 |
CSSCc1ccccc1 | CI | 0 |
Cc1cc(N=O)ccc1O | CI | 0 |
COc1cc(CNNC(N)=S)cc(OC)c1OC | CI | 0 |
CCN(CC)C(Sc1ccccc1)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(Cl)=CC(=C(Cl)SCc1ccccc1)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(=C(Cl)SCc1ccccc1)C(Cl)=C(Cl)Br | CI | 0 |
O=[N+]([O-])C(=C(Br)SCc1ccccc1)C(Cl)=C(Cl)Cl | CI | 0 |
COc1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)cc1 | CI | 0 |
CS(=O)(=O)CC(Cc1ccccc1)C(=O)O | CI | 0 |
CC[P+](c1ccccc1)(N(C)C)N(C)C.[I-] | CI | 0 |
Cc1c(CN=[N+]=[N-])c(C)c(CN=[N+]=[N-])c(C)c1CN=[N+]=[N-] | CI | 0 |
Cc1c(CN)c(C)c(CN)c(C)c1CN.Cl | CI | 0 |
CCOC(=O)NNC(=N)Cc1ccccc1 | CI | 0 |
CCOC(=O)NNC(=N)c1cccc(Br)c1 | CI | 0 |
CCOC(=O)NNC(=N)c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C(O)c1cc(OS(=O)(=O)O)c(OS(=O)(=O)O)c(OS(=O)(=O)O)c1.[KH] | CI | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)OCc1ccccc1)C(N)=O | CI | 0 |
CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)C(O)(C(=O)OCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | CI | 0 |
CC(C)(C)c1cc(C(O)(C(=O)O)C(=O)O)cc(C(C)(C)C)c1O | CI | 0 |
CC(C)(C)c1cc(C(CO)OCCOCCO)cc(C(C)(C)C)c1O | CI | 0 |
CCC(C)C(NC(=O)c1ccccc1S)C(=O)O | CA | 1 |
COC(CNC(=O)C(C)NC(=O)C(C)NC(=O)c1ccccc1)OC | CI | 0 |
COC(CN(C)C(=O)C(C)NC(=O)c1ccccc1)OC | CI | 0 |
COC(CNC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)OC | CI | 0 |
COC(CNC(=O)C(C)NC(=O)C=Cc1ccccc1)OC | CI | 0 |
COC(CNC(=O)C(C)NC(=O)CCc1ccccc1)OC | CI | 0 |
CC(NC(=O)C(C)C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=O | CI | 0 |
CC(NC(=O)C(C)C(=O)NCc1ccc(C(F)(F)F)cc1)C(N)=O | CI | 0 |
CC(=O)Nc1cccc(C(CC(=O)O)CC(=O)O)c1 | CI | 0 |
COc1ccc(C(CC(=O)O)CC(=O)O)cc1[N+](=O)[O-] | CI | 0 |
CCOC(=O)C(C(C)=O)C(c1ccc(N(C)C)cc1)C(C(C)=O)C(=O)OCC | CI | 0 |
Nc1cccc(C(CC(=O)O)CC(=O)O)c1 | CI | 0 |
CCOC(=S)SCC(=NOC(C)(C)OC)c1ccccc1 | CI | 0 |
NNC(N)Nc1ccccc1.O=[N+]([O-])[O-] | CI | 0 |
O=Cc1cc(O)ccc1Br | CI | 0 |
CCCC[Si](CCCC)(CCCC)OC(C=CC(=O)OCC)C(Cc1ccccc1)O[Si](CCCC)(CCCC)CCCC | CI | 0 |
CCOC(=O)NN=C(OCC)c1ccccc1 | CI | 0 |
N#Cc1ccccc1NC(=O)C(O)C(O)C(O)C(O)C=O | CI | 0 |
CNC(C#N)c1ccc(OC)cc1 | CI | 0 |
CCCNC(C#N)c1ccc(C(C#N)NCCC)cc1 | CI | 0 |
CC(C#N)NCc1ccc(C(C)NC(C)C#N)cc1 | CI | 0 |
CCC(C#N)NCc1ccc(CNC(C#N)CC)cc1 | CI | 0 |
CCC(C#N)NCc1cccc(CNC(C#N)CC)c1 | CI | 0 |
CCC(C#N)N(Cc1cccc(CN(C(C)=O)C(C#N)CC)c1)C(C)=O | CI | 0 |
CCC(=O)c1cc(C(=O)C(=S)SC)cc(C(=O)C(=S)SC)c1 | CI | 0 |
CCOP(=O)(OCC)C(F)=Cc1ccccc1 | CI | 0 |
CCOP(=O)(OCC)C(F)=Cc1ccc(F)cc1 | CI | 0 |
COc1ccccc1C(=O)NO | CI | 0 |
COc1ccc(C(=O)NO)cc1 | CI | 0 |
O=C(NO)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(NCCCl)N(O)C(=O)Nc1ccccc1 | CI | 0 |
Cc1cccc(NC(=O)ON=C(Cl)C(C)C)c1 | CI | 0 |
Cc1ccccc1NC(=O)ON=C(Cl)C(C)C | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(F)c(Cl)c1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(Br)cc1 | CI | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(OC)c(C)c1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
CCCC(Cl)=NOC(=O)Nc1ccc(F)cc1 | CI | 0 |
COC(=O)c1ccc(NC(=O)ON=C(Cl)C(C)C)cc1 | CI | 0 |
CC(Cl)=NOC(=O)Nc1ccc(S(N)(=O)=O)c(C)c1 | CI | 0 |
CCCC(Cl)=NOC(=O)Nc1cccc(F)c1 | CI | 0 |
CCCC(Cl)=NOC(=O)Nc1ccccc1C(F)(F)F | CI | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(OC)cc1 | CI | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(F)cc1F | CI | 0 |
Cc1ccc(F)cc1NC(=O)ON=C(Cl)C(C)C | CI | 0 |
CCC(Cl)=NOC(=O)Nc1ccccc1OC(F)(F)F | CI | 0 |
CCC(Cl)=NOC(=O)NCc1ccc(F)cc1 | CI | 0 |
COc1ccc(Cl)cc1NC(=O)ON=C(Cl)C(C)C | CI | 0 |
COc1ccc(C(F)(F)F)cc1NC(=O)ON=C(Cl)C(C)C | CI | 0 |
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