smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)CCNC(=O)c1cccc(C(C)(C)C)c1[N+](=O)[O-].Cl | CI | 0 |
N#CC(=N)Nc1ccccc1 | CI | 0 |
CC(C)c1cccc(C(C)C)c1NC(=N)C#N | CI | 0 |
CCN(C(=N)C#N)c1ccccc1 | CI | 0 |
CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
CCCCN(CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(=S)NN | CI | 0 |
CCCCN(CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=NNC(=S)NN | CI | 0 |
CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(N)=S | CI | 0 |
COC(=O)NN=C(Cc1ccccc1)CN(C)C | CI | 0 |
CC(CC(=O)Nc1ccc(Cl)cc1)=NNC(N)=S | CI | 0 |
CC(CC(=O)Nc1ccc(C)c(C)c1)=NNC(N)=S | CI | 0 |
CC(CC(=O)Nc1ccc(C)cc1C)=NNC(=N)N | CI | 0 |
CC(CC(=O)Nc1cc(C)ccc1C)=NNC(=N)N | CI | 0 |
CC(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=NNC(=N)N | CI | 0 |
CC(CC(=O)Nc1ccccc1[N+](=O)[O-])=NNC(N)=O | CI | 0 |
CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(N)=S | CI | 0 |
COC(=O)NN=C(C)CC(=O)Nc1cccc([N+](=O)[O-])c1 | CI | 0 |
CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)CC#N | CI | 0 |
CC(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)=NNC(N)=O | CI | 0 |
CC(CC(=O)Nc1ccccc1)=NNC(N)=S | CI | 0 |
CC(CC(=O)Nc1ccc(C)c(C)c1)=NNC(N)=O | CI | 0 |
CC(CC(=O)Nc1ccc(C)cc1)=NNC(N)=S | CI | 0 |
COC(=O)NN=C(C)CC(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(N)=S | CI | 0 |
CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=N)N | CI | 0 |
CNN=C(C)CC(=O)Nc1cccc(Cl)c1C | CI | 0 |
CC(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=NNC(N)=O | CI | 0 |
CC(CC(=O)Nc1cccc(C)c1C)=NNC(N)=S | CI | 0 |
COC(=O)CCC(=O)CC(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | CI | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | CI | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl | CI | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C | CI | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
COC(=O)C(CCS(=O)(=O)CC(=O)C(=O)Nc1cccc(C(C)=O)c1)C(=O)OC | CI | 0 |
COC(=O)C(=NO)C(C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O | CI | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)O | CI | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(C)cc1C | CI | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1cccc(C(C)=O)c1 | CI | 0 |
COC(=O)C(=NO)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccccc1C | CI | 0 |
COC(=O)C(=NNC(N)=S)C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1 | CI | 0 |
CCOP(=O)(OCC)C(C(=O)OC)C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 | CI | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1c(C)cccc1C | CI | 0 |
COC(=O)C(=NNC(=O)C[N+](C)(C)C)C(C(=O)OC)C(=O)C(=O)Nc1ccccc1C(N)=O.[Cl-] | CI | 0 |
COC(=O)C(=NNC(=O)C[N+](C)(C)C)C(C(=O)OC)C(=O)C(=O)Nc1ccc(F)cc1.[Cl-] | CI | 0 |
CN(C)CCNC(=O)c1cccc(CO)c1[N+](=O)[O-].Cl | CI | 0 |
CCCCOC(=O)C(CC(=O)C=C(C)C)=NNS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC(CC(=O)Nc1ccc(NC(=O)CC(C)N=NC(N)=S)cc1)N=NC(N)=S | CI | 0 |
CC(CC(=O)Nc1ccc(Cl)c(Cl)c1)=NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
CC(CC(=O)Nc1ccc(NC(=O)CC(C)=NNC(N)=O)cc1)=NNC(N)=O | CI | 0 |
CC(CC(=O)Nc1ccc(NC(=O)CC(C)N=NC(N)=O)cc1)N=NC(N)=O | CI | 0 |
COc1ccc(NC(=O)CC(C)=NNC(=N)N)c([N+](=O)[O-])c1 | CI | 0 |
NNC(Cc1ccccc1)=NNC(N)=S | CI | 0 |
Cc1ccc(CCNC(=S)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)cc1 | CI | 0 |
CCOC(=O)C(=Cc1ccccc1Br)P(=O)(OCC)OCC | CI | 0 |
CCOC(=O)C(C(O)c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC | CI | 0 |
COC(=O)c1ccc(C=C(C#N)C#N)cc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(C(=O)OC)cc1)C(=O)OCC | CI | 0 |
COc1ccc(OC)c(C=CC(=O)C(C)(C)C)c1 | CI | 0 |
CCOC(=O)C(=Cc1cc(OC)ccc1OC)C(=O)OCC | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(OC(C)=O)cc1 | CI | 0 |
CC(=O)C(=Cc1ccc(O)cc1)C(C)=O | CI | 0 |
CN(C)c1ccc(C=CC(=O)C(C)(C)C)cc1Br | CI | 0 |
COc1ccc(C=CC(=O)C(C)(C)C)cc1OC | CI | 0 |
COc1cc(C=CC(=O)C(C)(C)C)cc(OC)c1OC | CI | 0 |
CN(C)c1ccc(C=CC(=O)O)cc1.[NaH] | CI | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccccc1 | CI | 0 |
CC(=O)NC(CCCNC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CC(=O)NC(CCCN)C(=O)NCc1ccccc1 | CI | 0 |
CCCNCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
CC(=O)NC(CCCCN)C(=O)NCc1ccccc1 | CI | 0 |
CCCNCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
CNC(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NC | CI | 0 |
CC(=O)NC(CCCNC(=O)N(C)N=O)C(=O)NCc1ccccc1 | CI | 0 |
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(C)N=O | CI | 0 |
CNC(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NC | CI | 0 |
CC(=O)NC(CCCCNC(=O)N(C)N=O)C(=O)NCc1ccccc1 | CI | 0 |
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(C)N=O | CI | 0 |
CC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
NNC(=O)CC(=O)Nc1ccccc1F | CI | 0 |
N#CCCN(CCC#N)c1ccc(C(=O)NN)cc1 | CI | 0 |
CCOC(=O)C(=Cc1ccccc1)C(=O)O | CI | 0 |
COc1ccc(C=CC(C(=O)O)C(=O)O)cc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(C(=O)OC)cc1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1ccccc1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1ccc(OC)cc1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1cccc(OC)c1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1ccc(C#N)cc1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1cccc(C#N)c1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1ccc(Cl)cc1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)N(CC)CC | CI | 0 |
CCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1)N(CC)CC | CI | 0 |
C=CCNC(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C=CCNC(=O)N(CCC)CCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C=CCN(N=O)C(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
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