smiles stringlengths 4 580 | activity stringclasses 3 values | HIV_active int64 0 1 |
|---|---|---|
CCCNC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCNC(=O)N(CC)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCNC(=O)N(CCC)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCNC(=O)N(C(C)C)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCCN(C(=O)NCCC)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCNC(=O)N(CC(C)C)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCNC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCNC(=O)N(CC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCN(C)C(=O)N(CC)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCNC(=O)N(CCN(C)C)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CNC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CCCNC(=O)SCc1ccccc1 | CI | 0 |
COc1ccc(C=NNC(=N)N)c(C(=O)O)c1OC.O=[N+]([O-])O | CI | 0 |
Nc1cccc(S(=O)(=O)NCC(=O)O)c1 | CI | 0 |
COc1ccc(C=CCO)cc1OC | CI | 0 |
COc1ccc(C=CCOC(C)=O)cc1OC | CI | 0 |
O=C(O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(O)CCCNS(=O)(=O)c1ccccc1 | CI | 0 |
COc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1 | CI | 0 |
CN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1 | CI | 0 |
COc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1 | CI | 0 |
CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O | CI | 0 |
CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O | CI | 0 |
Cl.NCC(=CC(=O)O)c1ccc(Cl)cc1 | CI | 0 |
C=CCC(C)(C(=O)NCCC)C(=O)c1ccccc1O | CI | 0 |
CCCNC(=O)C(C)(Cl)C(=O)c1ccccc1O | CM | 1 |
O=C(O)CC(Cl)C(NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
O=C(CC(Cl)C(NC(=O)OCc1ccccc1)C(=O)O)NO | CI | 0 |
CNC(C)C(N)c1ccccc1.Cl | CI | 0 |
CNC(C)C(N)c1ccccc1.O=C(O)C(O)C(O)C(=O)O | CI | 0 |
CNC(C)C(NC)c1ccccc1.Cl | CI | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)CI)cc1 | CI | 0 |
CC(NS(=O)(=O)c1ccccc1)C(=O)O | CI | 0 |
CC(=NNC(N)=S)c1ccc(C(C)=NNC(N)=S)cc1 | CI | 0 |
COc1ccc(C(C)=NNC(N)=S)c(OC)c1 | CI | 0 |
CC(=NO)c1ccccc1 | CI | 0 |
CC(=NNC(=N)N)c1ccccc1 | CI | 0 |
O=CC(=O)c1ccccc1 | CI | 0 |
CC(Sc1ccccc1)C(CO)(CO)[N+](=O)[O-] | CI | 0 |
CCc1cccc(C)c1NC(C)=O | CI | 0 |
CCC(C)(C)NS(=O)(=O)c1ccccc1 | CI | 0 |
Cl.Nc1cc([As]=O)ccc1O | CA | 1 |
Nc1cc([As]=O)ccc1O | CI | 0 |
CC(=O)OCC(CCC[Sn](Cl)(Cl)c1ccccc1)OC(C)=O | CI | 0 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(C)C)C(C)C)C(C)O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O | CI | 0 |
CCC(N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O | CI | 0 |
CC(C)OC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl | CA | 1 |
NS(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
O=C(O)CCSC(=O)Nc1ccccc1 | CI | 0 |
O=C(O)CCSC(=S)Nc1ccccc1 | CI | 0 |
O=C(O)CCSC(=O)Nc1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C(O)CCSC(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(O)CCSC(=S)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(O)CCSC(=O)Nc1ccccc1F | CI | 0 |
Cc1ccc(NC(=O)SCCC(=O)O)cc1NC(=O)SCCC(=O)O | CI | 0 |
Cc1ccc(NC(=S)SCCC(=O)O)cc1 | CI | 0 |
O=C(O)CCSC(=O)Nc1cccc(F)c1 | CI | 0 |
CCOC(=O)c1ccc(NC(=O)SCCC(=O)O)cc1 | CI | 0 |
Cc1ccc(NC(=O)SCCC(=O)O)cc1 | CI | 0 |
CC(SC(=S)Nc1cccc(F)c1)C(=O)O | CI | 0 |
COC(=O)CCSC(=O)Nc1ccccc1Cl | CI | 0 |
N.O=C(O)c1ccccc1O | CI | 0 |
CN(C)CCC(=O)c1ccccc1.Cl | CI | 0 |
CCCCCCC=CCCCCCCCCCc1c(O)c(OC)cc(O)c1CN(C)C.Cl | CI | 0 |
CC(C(=O)O)C(=O)NC(=O)N(Cc1ccccc1)N=O | CI | 0 |
CCCCC(C(=O)CCC(=O)Nc1ccc(Cl)cc1)C(=O)C(C)C | CI | 0 |
Cc1cccc(C)c1NC(=O)CCC(=O)NC(N)=S | CI | 0 |
Cc1cccc(C)c1NC(=O)CCC(=O)NC(=N)NC#N | CI | 0 |
CC(CC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1)=NNC(=O)NN | CI | 0 |
CCOc1ccccc1NC(=O)CC(C(=O)OC)C(=O)C(=O)OC | CI | 0 |
COC(=O)C(=O)C(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)OC | CI | 0 |
COC(=O)CCC(=O)C(CC(=O)OC)C(=O)CCC(=O)NCCc1ccccc1 | CI | 0 |
CCC(CC(=O)CCC(=O)Nc1c(C)cccc1C)=NNC(=O)NN | CI | 0 |
CCC(C)C(N)C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)CC)C(C)CC | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O)C(C)C | CI | 0 |
CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O)C(C)C | CI | 0 |
CCOC(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | CI | 0 |
CCOC(=O)C(=O)Nc1c(C)cccc1C(C)(C)C | CI | 0 |
COc1ccc(CC(CC(=O)O)NC(C)=O)cc1 | CI | 0 |
N#CCc1ccccc1C(=O)O | CI | 0 |
CCOC(=O)C(Cc1ccccc1)C(=O)OCC | CI | 0 |
[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
C=CCC(C(=O)NC(N)=O)c1ccccc1 | CI | 0 |
COc1ccc(NC(C)=O)c(Cl)c1 | CI | 0 |
CC(=O)Nc1cc(C)ccc1Cl | CI | 0 |
CC(=O)NC(=O)C(C(C)=O)c1ccccc1 | CI | 0 |
CC(=O)NC(=O)CC(=O)c1ccccc1 | CI | 0 |
CC(=O)NC(=O)c1ccccc1O | CI | 0 |
COC(=O)NN=C(CCC(=O)Nc1ccc(C)c(C)c1)CC(=O)C(C)(C)C | CI | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C(=O)NN)cc1C | CI | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C[N+](C)(C)C)cc1C.[Cl-] | CI | 0 |
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