smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C#CC(C)(C)OC(=O)C(=[N+]=[N-])C(C)=O | CI | 0 |
CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(C)=O | CI | 0 |
CCOC(=O)C=CCC(C)(C)CCOC(C)=O | CI | 0 |
CCOC(=O)C=CCC(C)(C)COC(C)=O | CI | 0 |
CCOC(=O)C=CCCC(C)(C)COC(C)=O | CI | 0 |
CC(=O)C(=[N+]=[N-])C(=O)OC(C)(C)C#N | CI | 0 |
C#CCOC(=O)C(=[N+]=[N-])C(=O)CC(C)C | CI | 0 |
CC(=O)C(=[N+]=[N-])C(=O)NCC#N | CI | 0 |
COC(=O)C=CCC(=O)NS(C)(=O)=O | CI | 0 |
O=C(O)CCCCCCCCCCCI | CM | 1 |
CON(C)C(C#N)=C(C#N)C#N | CI | 0 |
CCC(=NNC(N)=S)C(C)=NO | CI | 0 |
CC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=NNC(N)=S | CI | 0 |
NC(=S)NNCC(=O)CC(O)(C(F)(F)F)C(F)(F)Cl | CI | 0 |
CC(O)(C#N)CC(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
CC(C)C(C=O)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(C)(C)C(O)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
O=C(O)CCCCCCCCCCCO | CI | 0 |
CC(=O)CCC(=O)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
O=C(CCC(=O)CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCC=CC(=O)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(CCC#N)(CCC#N)C(=O)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(C)=CC(CC(O)(C(F)(F)F)C(F)(F)F)=NO | CI | 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)C(CCCl)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(C)CCC[Pb](CCCC(C)C)(CCCC(C)C)OC(=O)C(Cl)(Cl)Cl | CI | 0 |
CC[Pb](CC)(CC)OC(=O)C(F)(F)F | CI | 0 |
CC(O)C(=O)O[Pb](C)(C)C | CI | 0 |
C=CCCC(=O)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(C[Se]CC(OCC)OCC)OCC | CA | 1 |
CN(CCO)CC(=O)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CS(=O)(=O)CS(C)(=O)=O | CI | 0 |
CCCCCC(CC=NN(C)C)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCC(C)(C)C(CC(O)(C(F)(F)F)C(F)(F)F)=NO | CI | 0 |
C=C(Br)C[N+](CC)(CC)CC.[Br-] | CI | 0 |
N#CSCC(Cl)=CCl.N#CSCC(Cl)=CCl | CI | 0 |
C=C(Br)CN(C#N)CC(=C)Br | CI | 0 |
C=C(Br)CNCC(=C)Br | CI | 0 |
CN(C)C=C(S(C)(=O)=O)S(C)(=O)=O | CI | 0 |
CN(C)C=NNC(=O)C(C#N)=CN(C)C | CI | 0 |
C=C(Br)CNC(=O)CCC(=O)NCC(=C)Br | CI | 0 |
C=C(Br)CN(CC(=C)Br)C(C)=O | CI | 0 |
NC(CS[Ag])C(=O)O.O=[N+]([O-])O | CI | 0 |
CC(=O)NC(CS[Ag])C(=O)O.O=[N+]([O-])O | CI | 0 |
C[N+](C)(C)C=NCCCCCCN=C[N+](C)(C)C.[I-] | CI | 0 |
S=C=NCC(Cl)=CCl | CI | 0 |
NC(=S)NCC=CCl | CI | 0 |
O=[N+]([O-])C(=C(Cl)Cl)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(Cl)C(Cl)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(Cl)=CC(=C(Cl)Cl)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(Cl)(Cl)C=C(Cl)C(Cl)(Cl)[N+](=O)[O-] | CI | 0 |
N#CSC(Cl)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] | CI | 0 |
CC(C)(C)NC(NC(C)(C)C)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] | CI | 0 |
CCN(CC)C(=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])N(CC)CC | CI | 0 |
O=[N+]([O-])C(Cl)=C(NCCO)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(Cl)=C(NCCNC(C(Cl)=C(Cl)Cl)=C(Cl)[N+](=O)[O-])C(Cl)=C(Cl)Cl | CI | 0 |
CC(C)(C)NC(NC(C)(C)C)=C(C=C(Cl)[N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
ON=C(C(Cl)=C(Cl)Cl)C(Cl)Cl | CI | 0 |
C[CH-][Ge]([CH-]C)([CH-]C)[OH+]C(=O)CNC(C)=O | CI | 0 |
C=C(Br)CN=CN(C)C | CI | 0 |
CN(C)B(B(N(C)C)N(C)C)N(C)C | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(C[Sn](C)(C)Br)P(=O)(OC(C)C)OC(C)C | CI | 0 |
O=C(O)CCCCCCCCCCCF | CI | 0 |
CCSCCCCCCCCCCC(=O)O | CI | 0 |
COCCCCCCCCCCCC(=O)O | CI | 0 |
COCCCCCCCCCCC(=O)O | CI | 0 |
CCCCCCCCCCOCCC(=O)O | CI | 0 |
CCCCCOCCCCCCCC(=O)O | CI | 0 |
CP(C)(=S)P(C)(C)=S | CI | 0 |
CCOC(=O)C(CC(C(=O)OCC)C(=O)OCC)C(=O)OCC | CI | 0 |
CC(=O)C(C)(C)CCC(C)(C)C(C)=O | CI | 0 |
CCOP(=O)(C=C=C(C)C)OCC | CI | 0 |
CC(C)(C)C=C=C(C(C)(C)C)P(=O)(O)O | CI | 0 |
CC(C)(O)C=CP(=O)(O)O.[KH] | CI | 0 |
CC(C)=C=CC(C)(C)NS(=O)(=O)NC(C)(C)C=C=C(C)C | CI | 0 |
O=C(O)CCCC#CCCCC(=O)O | CI | 0 |
CC(C)(C)OCC(O)CC#N | CI | 0 |
CC(N)C(O)CC=CCC(O)C=CC=CCC=CCC=CCC=CCCCCCCC(O)C(C)N | CI | 0 |
CC(N)C(O)CC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(O)C(C)N | CI | 0 |
CCCC(=O)C(C)=C(OC)OC | CI | 0 |
N=C(N)NCCS(=O)(=O)O | CI | 0 |
CCN(CC)C(=S)S[Fe-](SC(=S)N(CC)CC)SC(CC(=O)O)C(=O)O | CI | 0 |
[N-]=[N+]=NCCCCCCCCCCCC(=O)O | CI | 0 |
O=C(O)CCCCCCCCCCCCl | CI | 0 |
CCCCCSCCCCCCCC(=O)O | CI | 0 |
CSC(SC)=C(C(=O)O)P(=O)(O)O | CI | 0 |
O=CC(O)C(O)C(O)C(O)COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CI | 0 |
CCCOC(C)OCCC#CCC(C)OC(=O)CC(Cl)(Cl)Cl | CI | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)O | CI | 0 |
CC(NC(=O)C(OC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)C(=O)OC(C(=O)O)C(C)C | CI | 0 |
CCOC(=O)C(NC(=O)NC(C(=O)OCC)C(=O)OCC)C(=O)OCC | CI | 0 |
Cl.NC(CSSC(C(=O)O)C(SSCC(N)C(=O)O)C(=O)O)C(=O)O | CI | 0 |
CC(C)(N=NC(C)(C)C(=O)NCCO)C(=O)NCCO | CI | 0 |
CC(C)(N=NC(C)(C)C(=N)N)C(=N)N.Cl | CI | 0 |
CC(Cl)CN(C)CC(C)Cl.Cl | CI | 0 |
C#CCN(C(=O)C(F)(F)F)C(C=CC(=O)OC)(C(=O)OCC)C(=O)OCC | CI | 0 |
CC(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O | CI | 0 |
CC(C)(C)OC(=O)NC(CSSCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)O | CI | 0 |
CC(C)(C)OC(=O)NC(CS(=O)(=O)O)C(=O)O.[NaH] | CI | 0 |
COCC(N=CC(C)(C)C)C(C)C | CI | 0 |
CC[N+](C)(C)CC(O)(O)C(F)F.[Cl-] | CI | 0 |
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