smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C=CCN(N=O)C(=O)N(CCC)CCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C=CCNC(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C=CCNC(=O)N(CCC)CCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C=CCN(N=O)C(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C=CCN(N=O)C(=O)N(CCC)CCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
CS(=O)(=O)N(N(CCCl)S(=O)(=O)c1ccccc1)S(C)(=O)=O | CI | 0 |
CC(=O)NC(CCCNC(=O)NCCCl)C(=O)NCc1ccccc1 | CI | 0 |
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NCCCl | CI | 0 |
CC(=O)NC(CCCNC(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 | CI | 0 |
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(CCCl)N=O | CI | 0 |
CC(=O)NC(CCCCNC(=O)NCCCl)C(=O)NCc1ccccc1 | CI | 0 |
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NCCCl | CI | 0 |
CC(=O)NC(CCCCNC(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 | CI | 0 |
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(CCCl)N=O | CI | 0 |
CC(C)OC(=S)Nc1ccc(Cl)c(COC(C)(C)C)c1 | CA | 1 |
C=CCCC(OCOCCOC)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1 | CI | 0 |
COCCOCOC(CCCCO)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1 | CI | 0 |
C=CCCC(O)c1cc(C)c(O)c(C)c1 | CI | 0 |
CC(C)OC(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1 | CA | 1 |
CC(C)OP(=O)(OC(C)C)C(N(C)C)P(=O)(OC(C)C)OC(C)C.Cl[Sn](Cl)(Cl)c1ccccc1 | CI | 0 |
C[Sn](C)(C)OC(=O)C(O)c1ccccc1 | CI | 0 |
CC(=O)OC(C(=O)O[Sn](C)(C)C)c1ccccc1 | CI | 0 |
CC[Ge](CC)(CC)OC(=O)C(O[Ge](CC)(CC)CC)c1ccccc1 | CI | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)C(O)c1ccccc1 | CI | 0 |
COC(=O)C(O[Ge](C)(C)C)c1ccccc1 | CI | 0 |
CC(=O)OC(C(=O)O[Ge](C)(C)C)c1ccccc1 | CI | 0 |
CC[Ge](CC)(CC)OC(=O)C(OC(C)=O)c1ccccc1 | CI | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)C(OC(C)=O)c1ccccc1 | CI | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)C(OC)c1ccccc1 | CI | 0 |
COC(C(=O)O[Ge](C)(C)C)c1ccccc1 | CI | 0 |
CCCC[Sn](CCCC)(CCCC)OC(=O)C(OC)c1ccccc1 | CI | 0 |
CCCC[Sn](CCCC)(CCCC)OC(=O)C(OC(C)=O)c1ccccc1 | CI | 0 |
C#CCNC(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C#CCN(N=O)C(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C#CCNC(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
C#CCN(N=O)C(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | CI | 0 |
CSC(C)=NOC(=O)NCCCCNc1ccc(N=[N+]=[N-])cc1 | CI | 0 |
CC(C)ON=Cc1cc(NC(=S)OC(C)C)ccc1Cl | CA | 1 |
CC#COS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CCCCC#COS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC(C)(C)C#COC(=O)c1ccccc1 | CI | 0 |
CC(C)c1cc(C(C)C)c(S(=O)(=O)N=[N+]=[N-])c(C(C)C)c1 | CI | 0 |
CN(O)C(=S)c1ccccc1 | CI | 0 |
CN(O)C(=O)Cc1ccccc1 | CI | 0 |
CN(O)C(=O)c1ccccc1 | CI | 0 |
CC(=O)N(O)Cc1ccccc1 | CI | 0 |
CC(=O)N(C)OC(=O)CC(=O)c1ccccc1 | CI | 0 |
CC(=O)CC(=O)ON(C)C(=O)Cc1ccccc1 | CI | 0 |
CCOC(=O)CC(=O)ON(C)C(=O)Cc1ccccc1 | CI | 0 |
CSC(c1ccccc1)=[N+](C)[O-].I | CI | 0 |
CC(C)=CCCC(C)=CCCC(C)=CC(O)c1ccccc1 | CI | 0 |
CCOC(OCC)C(CC)[Se]c1ccccc1 | CI | 0 |
CCOC(OCC)C(CC)[Se]c1ccccc1[N+](=O)[O-] | CI | 0 |
NC(=O)c1cc(N(CCO)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CCCCN(CCCC)C(=Nc1ccccc1)N(CCCC)CCCC | CI | 0 |
CCCCC#C[I+]c1ccccc1.O=S(O)(=[OH+])C(F)(F)F | CI | 0 |
C[Si](C)(C)C#C[I+]c1ccccc1.O=S(O)(=[OH+])C(F)(F)F | CI | 0 |
COC(=O)C(=NNC(C)(C)C)C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
NNC(Cc1ccccc1)=NNO | CI | 0 |
CC(=NNC(=O)C[N+](C)(C)C)C(CN(C)C)C(=O)Nc1ccccc1.[Cl-] | CI | 0 |
CC(=NNC(N)=S)C(CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C | CI | 0 |
CC(=NNC(=N)N)C(CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C | CI | 0 |
COC(=O)NN=CC(=CNc1ccccc1)[N+](=O)[O-] | CI | 0 |
NC(=O)NN=CC(=CNc1ccccc1)[N+](=O)[O-] | CI | 0 |
NNC(=S)NN=CC(=CNc1ccccc1)[N+](=O)[O-] | CI | 0 |
NC(=S)NN=CC(=CNc1ccccc1)[N+](=O)[O-] | CI | 0 |
CON=Cc1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CCOC(=O)C(I)=Cc1cc(OC)c(OC)c(OC)c1 | CI | 0 |
COC(=O)C(=Cc1ccc(OC)cc1)C(C(=O)O)=C(C)C | CI | 0 |
CCCCCCCC(=O)OCC(COC(=O)C(C)(C)C)OC(=O)Cc1ccccc1 | CI | 0 |
CCCCCCCC(=O)OC(COC(=O)Cc1ccccc1)COC(=O)C(C)(C)C | CI | 0 |
CCOC(=O)C(N=Nc1ccc(S(N)(=O)=O)cc1)C(C)=O | CI | 0 |
COC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)C(=O)OC | CI | 0 |
COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1 | CI | 0 |
COC(=O)C(C(=O)Cc1ccccc1[N+](=O)[O-])C(=O)OC | CI | 0 |
CCOP(=O)(CC(=O)c1ccccc1)OCC | CI | 0 |
NC(=O)COc1c(Br)cc(Br)cc1Br | CI | 0 |
COC(=O)C(=NNC(=S)NN)C(C(=O)OC)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
COc1ccccc1NC(=O)C(=O)C(C#N)CC(C)(C)C=O | CI | 0 |
CCOP(=O)(OCC)C(C(=O)OC)C(=O)C(=O)Nc1cccc(O)c1 | CI | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1ccccc1C(N)=O | CI | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(C(F)(F)F)cc1 | CI | 0 |
CCOC(=O)C(=Cc1cccc(C(F)(F)F)c1)P(=O)(OCC)OCC | CI | 0 |
CC(C)(C)C(=CS(=O)N=Cc1ccccc1)C(C)(C)C | CI | 0 |
CCOC(=O)CC(=O)Sc1ccccc1 | CI | 0 |
COC(=O)CC(=O)OSc1ccccc1 | CI | 0 |
CC(=O)CCC#Cc1ccccc1C(=O)C(C)=[N+]=[N-] | CI | 0 |
C#CCCCCC#Cc1ccccc1C(=O)C=[N+]=[N-] | CI | 0 |
C#Cc1ccccc1C(=O)OC | CI | 0 |
C#CCCCCC#Cc1ccccc1C(=O)OC | CI | 0 |
C=C=C(CC(CC=C(C)C)(C(C)=O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1 | CI | 0 |
CC(=O)CCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1 | CI | 0 |
C=C=C(Sc1ccccc1)C(C)(C)OC(C)=O | CI | 0 |
C=C=C(Sc1ccccc1)C(C)(C)O | CI | 0 |
CCCCOC(=O)C(=O)C(CCC(=O)c1ccc(C)cc1)C(=O)C=C(C)C | CI | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(Br)cc1 | CI | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccc(Br)cc1 | CI | 0 |
CCCCOC(=O)C(=O)C(CC(CC)C(=O)c1ccccc1)C(=O)C=C(C)C | CI | 0 |
C=C(C)COc1cc(NC(=S)OC(C)C)ccc1Cl | CA | 1 |
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