smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CNC(=S)NN=C(C)c1ccc(OC)cc1O | CI | 0 |
COc1ccc(C(C)=NNC(=S)N(C)C)c(O)c1 | CI | 0 |
CNC(=S)NN=C(C)c1cc(OC)c(OC)cc1O | CI | 0 |
CNC(=O)c1ccc(C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(O)c1O | CI | 0 |
CC(=O)NNC(=O)c1ccccc1O | CI | 0 |
CSC(SC)=C(C#N)C(=O)Nc1ccc(Cl)cc1 | CM | 1 |
CCOP(=O)(Nc1ccccc1CC)OCC | CI | 0 |
CCOC(=O)NNC(=O)NCc1ccccc1CNC(=O)NNC(=O)OCC | CI | 0 |
CCOC(=O)NN(C(=O)OCC)c1c(C)cc(C)cc1C | CI | 0 |
CCOC(=O)NNC(=O)NCc1cccc(CNC(=O)NNC(=O)OCC)c1 | CI | 0 |
CON(C(=O)OC(C)(C)C)c1ccccc1 | CI | 0 |
C=CCCON(C(=O)OC(C)(C)C)c1ccccc1 | CI | 0 |
CN(C)CCC(=O)c1ccc(Cl)cc1.Cl | CI | 0 |
COc1ccc(C(=O)CCN(C)C)cc1.Cl | CI | 0 |
CCCCCCOc1ccc(C(=O)NO)cc1 | CI | 0 |
CCCCCCc1ccc(C(=O)NO)cc1 | CI | 0 |
CN(O)C(=O)c1cccc(Cl)c1 | CI | 0 |
CCCCCCOc1ccc(C(=O)N(C)O)cc1 | CI | 0 |
NC(=O)N(O)c1cccc(Br)c1 | CI | 0 |
O=C(CCC(=O)c1ccc(Cl)cc1)NO | CI | 0 |
CCCCCCOc1ccc(C(=O)NOC)cc1 | CI | 0 |
Cc1cc(C)c(S(=O)(=O)N(CCCN)OCCCN)c(C)c1.Cl | CI | 0 |
Cc1cc(C)c(S(=O)(=O)N(CCCCCN)OCCCN)c(C)c1.Cl | CI | 0 |
Cc1cc(C)c(S(=O)(=O)N(CCCCN)OCCCN)c(C)c1.Cl | CI | 0 |
CN(C)C(=S)NN=CC(=NNC(=S)N(C)C)c1ccccc1 | CI | 0 |
CNC(=S)NN=C(C)C(=NNC(=S)NC)c1ccccc1 | CI | 0 |
CC(=NNC(=S)N(C)C)C(=NNC(=S)N(C)C)c1ccccc1 | CI | 0 |
CCOP(=Nc1ccc(N(C)C)cc1)(OCC)OCC | CI | 0 |
CCOP(=O)(Nc1ccc(N(C)C)cc1)OCC | CI | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | CI | 0 |
CC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | CI | 0 |
CCCC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | CI | 0 |
COC(=O)CN(CC(O)C(NC(C)=O)C(O)C=O)C(=O)OCc1ccccc1 | CI | 0 |
CCOP(=O)(Nc1ccccc1P(=O)(OCC)OCC)OCC | CI | 0 |
CC(=O)ON(OC(C)=O)c1ccc(C)cc1 | CI | 0 |
Cc1cc(C)c(N)c(CO)c1 | CI | 0 |
CCC(CON(C)c1ccccc1)(SC)SC | CI | 0 |
Cc1cc(C)c(S(=O)(=O)N(CCCCCCN)OCCCN)c(C)c1.Cl | CI | 0 |
CCN(CC)C(=S)N=C(SC(=S)N(CC)CC)c1ccccc1 | CI | 0 |
COC(=O)C=C(C)C(=O)N(C)c1ccccc1I | CI | 0 |
CC(=CC(=O)O)C(=O)N(C)c1ccccc1I | CI | 0 |
COC(CC(=CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)Nc1ccccc1I)OC | CI | 0 |
COC(CC(=CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1I)OC | CI | 0 |
COC(CC(=CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(COCC[Si](C)(C)C)c1ccccc1I)OC | CI | 0 |
C=CC(C)(C)C(=C)C(=O)Nc1ccccc1I | CI | 0 |
C=CC(C)(C)C(=C)C(=O)N(C)c1ccccc1I | CI | 0 |
COC(=O)C(NC(=O)N(Cc1ccccc1)CC(CC(C)C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C | CI | 0 |
CCN(CC)C(=O)NC(Cc1ccccc1)C(=O)NC | CI | 0 |
CN(C)C(=O)N(CCC#N)CCN(C(=O)N(C)C)c1ccccc1 | CI | 0 |
COC(=O)C(NC(=O)N(CCC#N)CCNc1ccccc1)C(C)C | CI | 0 |
COC(=O)C(CCSC)NC(=O)NC(C)c1ccccc1 | CI | 0 |
COC(=O)C(COC(C)(C)C)NC(=O)NC(C)c1ccccc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)NC(C)c1ccccc1)C(=O)OCC | CI | 0 |
CCC(C)C(NC(=O)NC(C)c1ccccc1)C(=O)OC | CI | 0 |
C=CCN(c1cc(OC)c(NC(C)=O)cc1[N+](=O)[O-])S(C)(=O)=O | CI | 0 |
CCOC(=O)Nc1cc(NC(C=NNC(C)=O)C(=O)OCC)c(OC)cc1NC(C)=O | CI | 0 |
COC(=O)c1c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c1C(=O)OC | CI | 0 |
CCOC(=O)C(C#N)=CN(CC)N=Cc1ccccc1 | CI | 0 |
CCOC(=O)c1cccc([N+](=O)[O-])c1N | CI | 0 |
C#CCNC(Cc1ccccc1)C(=O)O | CI | 0 |
CN(C)C(=N)NC(=N)Nc1cccc(Cl)c1.Cl | CI | 0 |
N#CC(CO)(NC(=O)OCc1ccccc1)C(F)F | CI | 0 |
COC(=O)C(NC(=O)OCc1ccccc1)(C(C)O)C(F)(F)F | CI | 0 |
C=C=C(CC(CC(=C)Br)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1 | CI | 0 |
CC(C)(C)c1cc(C(C)(C)C)c(P=C(Cl)Cl)c(C(C)(C)C)c1 | CI | 0 |
O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1 | CI | 0 |
CC#CCCN(CC#N)Cc1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)NCCCCCCC(=O)Cc1ccccc1 | CI | 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1cccc(OC)c1 | CI | 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1ccc(Br)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(NS(=O)(=O)C(F)(F)F)cc1 | CI | 0 |
C=CCC(N)C(=O)N(C)C(C)C(O)c1ccccc1 | CI | 0 |
COc1cc(C(C)=O)cc(C(=O)N(C(C)C)C(C)C)c1[Si](C)(C)C | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1ccc(NC(C)=O)cc1 | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1ccc(N)cc1 | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1cccc(N)c1 | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1ccccc1C(=O)O | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCN(CC)C(=S)SS(=O)(=O)c1ccc(F)cc1 | CI | 0 |
CCN(CC)C(=S)SNCCc1ccc(S(N)(=O)=O)cc1 | CI | 0 |
COc1cc(C(C)(C)C)c(OC(=O)C=CC(=O)OC=C[N+](=O)[O-])c(C(C)(C)C)c1 | CI | 0 |
CC(C)(CO)NC(=O)c1cccc(C(=O)NC(C)(C)CO)c1Br | CI | 0 |
Nc1cc(C(=O)O)ccc1O | CI | 0 |
CCOC(=O)CCSS(=O)(=O)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)NC(CO)C(=O)O | CI | 0 |
COC(=O)C(COC(C)=O)NC(=O)C=Cc1ccc(O)c(OC(C)=O)c1 | CI | 0 |
O=S(=O)(O)CCS(=O)(=O)O | CI | 0 |
CC(C)(CCC(=O)O)CCC(=O)O | CI | 0 |
CC(C)CCS(=O)(=O)O | CI | 0 |
CCCNP(=S)(NCCC)NCCC | CI | 0 |
CCCCCCCCCCCCNP(=S)(NCCCCCCCCCCCC)NCCCCCCCCCCCC | CI | 0 |
[N-]=[N+]=CC(=O)OCC(N)C(=O)O | CI | 0 |
CS(=O)(=O)OCCCCOS(C)(=O)=O | CI | 0 |
CN(CCCl)CCCl | CI | 0 |
CS(C)=O | CI | 0 |
CCCCOB(OCCCC)OCCCC | CI | 0 |
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