smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)COC(=S)SC(=O)OCCCl | CI | 0 |
O=C(O)C=CCCCCC(=O)O | CI | 0 |
O=C(O)CCCCCCCCCCCCCCC(=O)O | CI | 0 |
O=CCC(O)C(O)C(O)CO | CI | 0 |
O=[N+]([O-])O | CI | 0 |
CNC(=S)SSSC(=S)NC | CI | 0 |
CNC(=S)SSSSC(=S)NC | CI | 0 |
CN(C)C(=S)SSSC(=S)N(C)C | CI | 0 |
CN(C)C(=S)SSSSC(=S)N(C)C | CI | 0 |
CCCCNC(=S)SSSC(=S)NCCCC | CI | 0 |
CCCCNC(=S)SSSSC(=S)NCCCC | CI | 0 |
CC(=O)C(SSC(C(C)=O)C(C)=O)C(C)=O | CI | 0 |
O=C(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl | CI | 0 |
CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-] | CI | 0 |
CCCCCCC(CC)(C(=O)O)C(=O)O | CI | 0 |
[N-]=[N+]=C(S(=O)(=O)O)S(=O)(=O)O | CI | 0 |
NC(S(=O)(=O)O)S(=O)(=O)O | CI | 0 |
CCCCCNC(=O)C(O)C(O)C(=O)NCCCCC | CI | 0 |
CN(C)C(=S)SSC(=S)SSC(=S)N(C)C | CI | 0 |
O=C(O)O | CI | 0 |
COCCOC(C)C(=O)C(O)S(=O)(=O)O | CI | 0 |
CCCCCCCCCCCCNC(=O)C(O)C(O)C(O)C(COS(=O)(=O)O)OS(=O)(=O)O | CI | 0 |
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC | CI | 0 |
O=S(=O)(O)C(O)CC(O)S(=O)(=O)O | CI | 0 |
O=S(=O)(O)C(O)CCC(O)S(=O)(=O)O | CI | 0 |
O=S(=O)(O)C(O)CC=C(C(O)S(=O)(=O)O)C(O)S(=O)(=O)O | CI | 0 |
O=S(=O)(O)C(O)C(O)S(=O)(=O)O | CI | 0 |
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CI | 0 |
CN(CCN(C)CC(=O)O)CC(=O)O | CI | 0 |
O=C(O)CS(=O)(=O)O | CI | 0 |
O=C(O)CCCCCCCCC(=O)O | CI | 0 |
O=C(O)CCCCCCCC(=O)O | CI | 0 |
CN(C)COC(=S)SSSC(=S)OCN(C)C | CI | 0 |
C[Hg]NC(=N)NC#N | CI | 0 |
N=C(N)NC(CSSCC(NC(=N)N)C(=O)O)C(=O)O | CI | 0 |
CCCCOC(=S)SSC(=S)NCCNC(=S)SSC(=S)OCCCC | CI | 0 |
CC(C)OC(=S)SSC(=S)NCCNC(=S)SSC(=S)OC(C)C | CI | 0 |
COC(=S)SSC(=S)NCCN(CCNC(=S)SSC(=S)OC)C(=S)SSC(=S)OC | CM | 1 |
CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)C(=O)OCC | CI | 0 |
CSS(C)(=O)=O | CI | 0 |
CCCC[Sn](Cl)(CCCC)CCCC | CI | 0 |
O=C(O)CCS(=O)(=O)O | CI | 0 |
CC(C)(C)CS(=O)(=O)O | CI | 0 |
CC(=O)NC(CC(C)C(C)=O)C(=O)O | CI | 0 |
CCOC(=O)C(CCCC#N)=NO | CI | 0 |
CC(O)CCC(=O)NCCS(=O)(=O)O | CI | 0 |
N#CC(C#N)=C(C#N)C#N | CI | 0 |
O=C(O)CCCCCCC(=O)O | CI | 0 |
NCCCCCC(=O)O | CI | 0 |
CC(CO)S(=O)(=O)O | CI | 0 |
CCN(CC)CCOC(=O)OCCCCOC(=O)OCCN(CC)CC | CI | 0 |
O=C(O)CNC(=O)OCCCCOC(=O)NCC(=O)O | CI | 0 |
CC(C)CCCC(C)N | CI | 0 |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | CI | 0 |
NNC(=S)SSC(=S)NN | CI | 0 |
O=C(O)CSC(=S)NCCNC(=S)SCC(=O)O | CI | 0 |
CCC(C)C(CC)C(=O)NC(N)=O | CI | 0 |
CCC(C)C(CC)(C(=O)O)C(=O)O | CI | 0 |
O=S(=O)(O)C(I)(I)S(=O)(=O)O | CI | 0 |
NC(=O)CSSCC(N)=O | CM | 1 |
CCCCCCCCCCCCS(=O)(=O)O | CI | 0 |
OCCN(CC(O)C(O)CN(CCO)C(=S)S)C(=S)S | CI | 0 |
CN(CC(O)C(O)CN(C)C(=S)S)C(=S)S | CI | 0 |
O=C(O)CCCCSCCCCC(=O)O | CI | 0 |
CNP(=O)(NC)NC | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCCO | CI | 0 |
NC(=O)NO | CI | 0 |
O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl | CI | 0 |
CCC(C)C(CC)C(N)=O | CI | 0 |
NCCS(=O)(=O)O | CI | 0 |
CC(C=NNC(=N)N)=NNC(=N)N | CI | 0 |
CCOC(=O)NC(O)C(Cl)(Cl)Cl | CI | 0 |
C[N+](C)(CCCCCC[N+](C)(C)CC(=O)O)CC(=O)O | CI | 0 |
CCOC(=O)C(=NO)C(=O)CC(C)C | CI | 0 |
N=C(N)N=NC(=N)N.O=[N+]([O-])O | CI | 0 |
O=S(=O)(O)C(O)CCCC(O)S(=O)(=O)O | CI | 0 |
CC(O)CN(CC(C)O)N(CC(C)O)CC(C)O | CI | 0 |
C=CCCCCCCCCCC(C(=O)O)C(=O)O | CI | 0 |
O=C(O)CS[Bi](SCC(=O)O)SCC(=O)O | CI | 0 |
O=C(O)C=CC=CC=CC=CC(=O)O | CI | 0 |
CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO | CI | 0 |
C=CCC(CCC(CC=C)C(=O)O)C(=O)O | CI | 0 |
CCOC(=O)C(CC(CO)(C(C)=O)C(=O)OCC)C(C)=O | CI | 0 |
CCCCCCCCCCCCOC(=N)N(C)C | CI | 0 |
CCCCN(CCCC)C(=N)OC | CI | 0 |
CN(C)NP(=O)(NN(C)C)NN(C)C | CI | 0 |
CC(C#N)N(C(C)C#N)N(C)C | CI | 0 |
CC(O)CN(N)CC(C)O | CI | 0 |
CN(C)N(CCO)CCO | CI | 0 |
CC(CO)NNC(C)CO | CI | 0 |
OCCNNCCO | CI | 0 |
NC(=O)C(O)C(O)C(N)=O | CI | 0 |
O=C(O)CCCCCCCC(O)C(O)CCCCCCCC(=O)O | CI | 0 |
NCS(=O)(=O)O | CI | 0 |
CN(C)CCS(=O)(=O)O | CI | 0 |
CC(CC(N)C(=O)O)C(=O)O | CI | 0 |
CC(CC(=O)O)C(N)C(=O)O | CI | 0 |
CC(=O)NC(C(=O)O)(C(=O)O)C(C)CC(=O)O | CI | 0 |
CC(C)N=C=NC(C)C | CI | 0 |
NC(CCSCCSCCC(N)C(=O)O)C(=O)O | CI | 0 |
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