smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCCCCCCCCCCCCCCCOP(=O)(O)OCC(N)C(=O)O.N | CI | 0 |
CCCCCCCCCCCCCCCCP(=O)(O)OCC(N)C(=O)O.N | CI | 0 |
CCCCCCCCCCCCCCCCP(=O)([O-])OCC[N+](C)(C)C | CI | 0 |
COP(=O)(OC)C(NC=O)P(=O)(OC)OC | CI | 0 |
CCCCSCCC(N)P(=O)(O)O | CI | 0 |
CCOC(=O)C(CCCC(C(=O)OCC)C(=O)OCC)C(=O)OCC | CI | 0 |
CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O | CI | 0 |
CCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)OCC | CI | 0 |
C=CCC(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC | CI | 0 |
CSCCC(N)P(C)(=O)O | CI | 0 |
CCCCS(=O)CCC(N)P(=O)(O)O | CI | 0 |
CCCCS(=O)(=O)CCC(N)P(=O)(O)O | CI | 0 |
COP(=O)(OC)C(N)CCSC.O=C(O)C(=O)O | CI | 0 |
NC(P(=O)(O)O)P(=O)(O)O | CI | 0 |
CS(=O)(=O)CCC(N)P(=O)(O)O | CI | 0 |
N#CSC#CCCC#CSC#N | CI | 0 |
COC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C | CI | 0 |
CC(NC(=O)NC(C)(C)C)NC(=O)C(N)CC(=O)O | CI | 0 |
CC(NC(=O)C(N)CC(=O)O)NC(=O)N(C)C(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)NC(C)(C)C(=O)NCCC(=O)O | CI | 0 |
CC(C)(C)OC(=O)NCCCCC(N)C(N)=O | CI | 0 |
CCOC(=O)C(CCSC)(CCSC)C(=O)OCC | CI | 0 |
O=CC(O)C(O)C(O)C(O)C(=O)NCCCCCCCCCCCCNC(=O)C(O)C(O)C(O)C(O)C=O | CI | 0 |
CCOP(=O)(OCC)C(C)(C)N(C)C(F)=NC(F)(F)F | CI | 0 |
CC(C)(C)NC(=N)NC#N | CI | 0 |
COP(=O)(OC)C(C)(C)NC(=O)NC(F)(F)F | CI | 0 |
CCOP(=O)(OCC)C(C)(CC)NC(=N)NC#N | CI | 0 |
CCOC(=O)N(C)C(=C(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C | CI | 0 |
CC(C)COP(C)(=O)C(N)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOP(=O)(OCC)C(C)(CC)NC(=O)C(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOP(=O)(OCC)C(C)(C)OC(=O)NC(F)(F)F | CI | 0 |
CCOP(=O)(OCC)C(C)(C)OC(=O)NC#N | CI | 0 |
CCOC(=O)NC(C(=O)OCC)C(F)(F)F | CI | 0 |
N#CC(N)=C(C#N)NC=N | CI | 0 |
N#CC(N)=C(C#N)N=CNCCO | CI | 0 |
CC(=O)NNC=NC(C#N)=C(N)C#N | CI | 0 |
COCCC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC | CI | 0 |
CC(NC(=O)C(N)CCC(=O)O)C(=O)NCP(=O)(O)O | CI | 0 |
O=C(O)CCOCCCCCCCCCl | CI | 0 |
NCCCN(CCCN)CCN(CCN(CCCN)CCCN)CCN(CCCN)CCCN | CI | 0 |
N#CCCN(CCC#N)CCN(CCN(CCC#N)CCC#N)CCN(CCC#N)CCC#N | CI | 0 |
CCP(=O)(CC)C(Cl)Cl | CI | 0 |
C=CCP(=O)(CC=C)C(Cl)Cl | CI | 0 |
CCP(=O)(CC)C(Cl)(Cl)C(=O)NC | CI | 0 |
CCP(=O)(CC)C(Cl)(Cl)C(O)C(Cl)(Cl)Cl | CI | 0 |
CCP(=O)(CC)C(Cl)(Cl)C(O)C(C)(C)C | CI | 0 |
CCP(=S)(CC)CCl | CI | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)OCC(NC(C)=O)C(=O)O.N | CI | 0 |
CCCCCCCCCCCCOP(=O)(O)OCC(N)C(=O)O.N | CI | 0 |
CCCCCCCCCCCCP(=O)(O)OCC(N)C(=O)O.N | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC | CI | 0 |
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OCC)OCC | CI | 0 |
CCCCOP(C)(=O)C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C | CI | 0 |
CCCCCCOP(=O)(OCCCCCC)C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(N(C)C(C(C)C)P(=O)(OCC)OCC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(OC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(NC(C)CC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(C(C(=O)OCC)C(=O)OCC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(NC(=O)CC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(OCCN(C)C)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCCC(Cl)=NOC(NC(=O)OCC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)CC)(C(F)(F)F)P(=O)(OCC)OCC | CI | 0 |
CCCCCOP(=O)(OCCCCC)C(NC(C)=O)(C(=O)OCC)C(F)(F)F | CI | 0 |
CCCOP(=O)(OCCC)OC(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOP(C)(=O)OC(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(OP(=O)(OCC)OCC)C(F)(F)F | CI | 0 |
CCOC(=O)C(Cl)(NC(=O)NC(Cl)(C(=O)OCC)C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(O)(NC(=O)NC(O)(C(=O)OCC)C(F)(F)F)C(F)(F)F | CI | 0 |
O=C(O)CSC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(O)(NC(=O)C(C(F)(F)F)C(F)(F)F)C(F)(F)F | CI | 0 |
NC(CCCCP(=O)(O)O)C(=O)O | CI | 0 |
NC(CCCCCP(=O)(O)O)C(=O)O | CI | 0 |
NC(CCCCCCCCCCP(=O)(O)O)C(=O)O | CI | 0 |
NC(CCOCCP(=O)(O)O)C(=O)O | CI | 0 |
NC(CC=CP(=O)(O)O)C(=O)O | CI | 0 |
NC(CCOCCP(=O)(O)CCOCCC(N)C(=O)O)C(=O)O | CI | 0 |
CCOC(=O)C(C)(C(=O)OCC)C(Cl)=CCl | CI | 0 |
CCOC(=O)C(C)(C)C=CC(Cl)=C(Cl)Cl | CI | 0 |
COC(=O)CC(SCCO)SCCO | CI | 0 |
COC(=O)CC(SCCCl)SCCCl | CI | 0 |
COC(=NC(C)C)NC(C)C | CI | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)C(N)=O | CI | 0 |
NC(CCC(=O)NCP(=O)(O)O)C(=O)O | CI | 0 |
N#CSC(C(Cl)=C(Cl)Cl)=C(Cl)[N+](=O)[O-] | CI | 0 |
CCCCCCCCCCCC=C(C(=O)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC | CI | 0 |
CCOC(=O)C#CC(=O)OCC | CI | 0 |
NC(=O)N=NC(N)=O | CM | 1 |
O=C(O)C(C(C(=O)O)P(=O)(O)O)P(=O)(O)O | CI | 0 |
C=CC(C#CC#CCCCCCCC)O[Si](C)(C)C(C)(C)C | CI | 0 |
CCOP(=O)(O)C(C)(C)NC | CI | 0 |
CCOP(=O)(OCC)C(C)(CC)NC | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(C(C)C)N(C)C(F)=NC(F)(F)F | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(C(C)C)N(C)C(=N)NC#N | CI | 0 |
CC(C)OP(=O)(CN(C)C(F)=NC(F)(F)F)OC(C)C | CI | 0 |
CCN(CC)CC.O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F | CI | 0 |
CCN(CC)CC.O=C(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 |
CCN(CC)CC.O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F | CI | 0 |
CC(C)(C)N.OC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
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