smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCCCCCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] | 00
|
CCCCCCCCCCCCCCCCN(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C] | 00
|
OCCOCCOCCOCCO | [O][C][C][O][C][C][O][C][C][O][C][C][O] | 00
|
CCCCCCOCCOCCO | [C][C][C][C][C][C][O][C][C][O][C][C][O] | 00
|
CC(C)CC(C)CC(O)CC(C)C | [C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C] | 00
|
CCC(N)(CO)CO | [C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O] | 00
|
O=C(Cl)C(Cl)(Cl)Cl | [O][=C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
COC(=O)CC(=O)C(C)(C)C | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
COC(=O)C(Br)CBr | [C][O][C][=Branch1][C][=O][C][Branch1][C][Br][C][Br] | 00
|
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1] | 00
|
ClC=C(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][Cl] | 00
|
ClCC(Cl)Cl | [Cl][C][C][Branch1][C][Cl][Cl] | 00
|
CC(Cl)(Cl)Cl | [C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
FC(Cl)(Cl)Cl | [F][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
COP(=O)(OC)C(O)C(Cl)(Cl)Cl | [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
C[C@@H](N)C(=O)O | [C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O] | 00
|
C=C(C)C(=O)OCCO | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O] | 00
|
C=CC(=O)OCCO | [C][=C][C][=Branch1][C][=O][O][C][C][O] | 00
|
C#CC(O)CCCCC | [C][#C][C][Branch1][C][O][C][C][C][C][C] | 00
|
C[Si](C)=O | [C][Si][Branch1][C][C][=O] | 00
|
CN(C)CCOCCN(C)CCO | [C][N][Branch1][C][C][C][C][O][C][C][N][Branch1][C][C][C][C][O] | 00
|
CCCCOC(=O)CCC(C)=O | [C][C][C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O] | 00
|
ClCC=CCCl | [Cl][C][C][=C][C][Cl] | 00
|
CC(=O)NNC(C)=O | [C][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=O] | 00
|
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CCOC(=O)CC#N | [C][C][O][C][=Branch1][C][=O][C][C][#N] | 00
|
CCCC(C)CO | [C][C][C][C][Branch1][C][C][C][O] | 00
|
CCOC(=O)CCl | [C][C][O][C][=Branch1][C][=O][C][Cl] | 00
|
COC(=O)CC(C)=O | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=O] | 00
|
C=C(C)C(=O)OCCN(CC)CC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C] | 00
|
O=S(=O)([O-])CC(S)CS | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][Branch1][C][S][C][S] | 00
|
CCOC(=O)NCCC[Si](OCC)(OCC)OCC | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CCO[Si](CC(C)C)(OCC)OCC | [C][C][O][Si][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
O=[N+]([O-])C(Br)(CO)CO | [O][=N+1][Branch1][C][O-1][C][Branch1][C][Br][Branch1][Ring1][C][O][C][O] | 00
|
OCCCBr | [O][C][C][C][Br] | 00
|
CCCCCOC(=O)CCC | [C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C] | 00
|
CCCCCC(=O)CC | [C][C][C][C][C][C][=Branch1][C][=O][C][C] | 00
|
CCN(CCO)CCO | [C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
CCOC(OCC)OCC | [C][C][O][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CCOC(=O)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | 00
|
C=C[C@@H](C)CCC=C(C)C | [C][=C][C@@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C] | 00
|
SCCSCCS | [S][C][C][S][C][C][S] | 00
|
CCCCNC(C)(C)[PH](=O)O | [C][C][C][C][N][C][Branch1][C][C][Branch1][C][C][PH1][=Branch1][C][=O][O] | 00
|
CCCCCCC#N | [C][C][C][C][C][C][C][#N] | 00
|
O=C(O)CCCCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC | [C][C][O][Si][Branch2][Ring1][=Branch2][C][C][C][S][S][S][S][C][C][C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
C=COC(=O)C(C)(CC)CCC(C)C | [C][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCSCC | [C][C][C][C][C][C][C][C][S][C][C] | 00
|
O=S(O)CO[Na] | [O][=S][Branch1][C][O][C][O][Na] | 00
|
C=COCCOCCOCCOC=C | [C][=C][O][C][C][O][C][C][O][C][C][O][C][=C] | 00
|
CCC(C)C(=O)O | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O] | 00
|
CC(C)CC#N | [C][C][Branch1][C][C][C][C][#N] | 00
|
CC(=O)CCC=C(C)C | [C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C] | 00
|
CCCC=C(C=O)CC | [C][C][C][C][=C][Branch1][Ring1][C][=O][C][C] | 00
|
C=CC(=O)OCC(CC)CCCC | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CCCCC(C=O)CC | [C][C][C][C][C][Branch1][Ring1][C][=O][C][C] | 00
|
CCCC(O)C(CC)CO | [C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][C][C][O] | 00
|
CCCCC(CC)C(=O)O | [C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O] | 00
|
CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCCCCCCCCCC#N | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][#N] | 00
|
COP(C)(=O)OC | [C][O][P][Branch1][C][C][=Branch1][C][=O][O][C] | 00
|
C/C=C(C)/C=C/C=C(C)C | [C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C] | 00
|
CC(=O)N(C)C | [C][C][=Branch1][C][=O][N][Branch1][C][C][C] | 00
|
CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][O][/N][=C][Branch1][C][\C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | 00
|
CC(=O)CC(C)=O | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=O] | 00
|
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2] | [C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Zn+2] | 11
|
CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2] | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[Zn+2] | 11
|
CC(C)C(C)(N)C#N | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][N][C][#N] | 00
|
CC(O)C(=O)[O-].CC(O)C(=O)[O-] | [C][C][Branch1][C][O][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][O][C][=Branch1][C][=O][O-1] | 00
|
[Ca+2].[Cl-].[Cl-] | [Ca+2].[Cl-1].[Cl-1] | 00
|
CCC(C)OC(C)CC | [C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C] | 00
|
CCCOCCOCCO | [C][C][C][O][C][C][O][C][C][O] | 00
|
CC(CC(=O)O)CC(C)(C)C | [C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
C=C(C)C(=O)OCCOC(=O)CC(C)=O | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=O] | 00
|
CCOC(=O)C(C)(C)C | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCCCCCl | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Cl] | 00
|
CCCCCCCCCI | [C][C][C][C][C][C][C][C][C][I] | 00
|
CCCCCCCCCCCCI | [C][C][C][C][C][C][C][C][C][C][C][C][I] | 00
|
COC(=O)/C=C\C(=O)O | [C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O] | 00
|
CC(=O)OCCC(C)C | [C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCCCCCC[N+](C)(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
CCOCCOCCOC(C)=O | [C][C][O][C][C][O][C][C][O][C][Branch1][C][C][=O] | 00
|
CCCCOCCOC(C)=O | [C][C][C][C][O][C][C][O][C][Branch1][C][C][=O] | 00
|
CCCCCCCCCCCCN(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C] | 00
|
CCCCCCOCCO | [C][C][C][C][C][C][O][C][C][O] | 00
|
CC(=O)C=C(C)C | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C] | 00
|
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O] | 00
|
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
C[N+](C)(C)CC(O)CC(=O)[O-] | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1] | 00
|
CC(C)Br | [C][C][Branch1][C][C][Br] | 00
|
C[SiH](O[Si](C)(C)C)O[Si](C)(C)C | [C][SiH1][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][O][Si][Branch1][C][C][Branch1][C][C][C] | 00
|
[SbH6+3] | [SbH6+3] | 00
|
O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] | [O][=N+1][Branch1][C][O-1][O][C][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][C][O][N+1][=Branch1][C][=O][O-1] | 00
|
ClC(Cl)C(Cl)(Cl)Cl | [Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N] | 00
|
CCCCC(C)C(=O)O | [C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O] | 00
|
NC=O | [N][C][=O] | 00
|
CC(=O)OC(C)C[N+](C)(C)C | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
COC(=O)/C=C(\C)OP(=O)(OC)OC | [C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C] | 00
|
CCS(=O)(=O)CCSP(=O)(OC)OC | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C] | 00
|
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