smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCCCO[PH](=O)OCCCC | [C][C][C][C][O][PH1][=Branch1][C][=O][O][C][C][C][C] | 00
|
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC | [C][C][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][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CC(C)(C)C(=O)NCCCC(=O)O | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O] | 00
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][C][I] | 00
|
C/C=C(\C)C(=O)OCC/C=C\CC | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][/C][=C][\C][C] | 00
|
CC/C=C\CCOC(=O)CCCCC | [C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][C][C][C][C] | 00
|
CCCCCCCCCCCCN(CCO)CCO | [C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO | [O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O] | 00
|
CC(CCO)CC(C)(C)C | [C][C][Branch1][Ring2][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC | [C][C][C][C][C][C][C][C][Sn][Branch1][C][Cl][Branch1][C][Cl][C][C][C][C][C][C][C][C] | 00
|
C=CC(C)(O)CC/C=C(\C)CCC=C(C)C | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C] | 00
|
CCSC(=O)N(CC)CC | [C][C][S][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] | 00
|
CCCCC(CC)COCCO | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][O] | 00
|
COCCCOCCCOC | [C][O][C][C][C][O][C][C][C][O][C] | 00
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-] | [C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1] | 00
|
O=N[O-] | [O][=N][O-1] | 00
|
CCCCCCCCCC(=O)N[O-] | [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][O-1] | 00
|
ClCCBr | [Cl][C][C][Br] | 00
|
COC(=O)C(C)(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CC(Br)C(=O)O | [C][C][Branch1][C][Br][C][=Branch1][C][=O][O] | 00
|
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O | [O][=C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCCC(=O)O | [C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C] | 00
|
S=C([S-])NCCNC(=S)[S-].[Mn+2] | [S][=C][Branch1][C][S-1][N][C][C][N][C][=Branch1][C][=S][S-1].[Mn+2] | 00
|
CC(=O)O[AlH3](O)OC(C)=O | [C][C][=Branch1][C][=O][O][AlH3][Branch1][C][O][O][C][Branch1][C][C][=O] | 00
|
OC[C@@H](O)C(O)[C@H](O)CO | [O][C][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C][O] | 00
|
C=C(C)C(=O)NCCC[N+](C)(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
NNC(N)=O | [N][N][C][Branch1][C][N][=O] | 00
|
OCCCCCCCCCCCCBr | [O][C][C][C][C][C][C][C][C][C][C][C][C][Br] | 11
|
COS(=O)(=O)C(F)(F)F | [C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | 00
|
CC(COCCO)OCCO | [C][C][Branch1][=Branch1][C][O][C][C][O][O][C][C][O] | 00
|
N#CCC(=O)NN | [N][#C][C][C][=Branch1][C][=O][N][N] | 00
|
OCC#CCO | [O][C][C][#C][C][O] | 00
|
O=C(O)C(Br)CBr | [O][=C][Branch1][C][O][C][Branch1][C][Br][C][Br] | 00
|
CCNS(=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 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | 00
|
C=CC(=O)NC(C)(C)CS(=O)(=O)[O-] | [C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCS(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
O=C([O-])CS | [O][=C][Branch1][C][O-1][C][S] | 00
|
CC(C)OB(OC(C)C)OC(C)C | [C][C][Branch1][C][C][O][B][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C] | 00
|
CC(C)CCCCCOC(=O)CS | [C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][S] | 00
|
CCC(O)OCC(C)OC(O)CC | [C][C][C][Branch1][C][O][O][C][C][Branch1][C][C][O][C][Branch1][C][O][C][C] | 00
|
C=CC(=O)OCCC(=O)O | [C][=C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O] | 00
|
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2] | [C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[Zn+2] | 00
|
O=S(=O)([O-])SSS(=O)(=O)[O-] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][S][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCCCCC(=O)OCC | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCCCOC(=O)C(C)CC | [C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C] | 00
|
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO | [C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O] | 00
|
C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 00
|
BrCC(Br)(Br)Br | [Br][C][C][Branch1][C][Br][Branch1][C][Br][Br] | 11
|
BrC(Br)C(Br)Br | [Br][C][Branch1][C][Br][C][Branch1][C][Br][Br] | 00
|
C=CC(=C)CCC=C(C)C | [C][=C][C][=Branch1][C][=C][C][C][C][=C][Branch1][C][C][C] | 00
|
CS(C)=O | [C][S][Branch1][C][C][=O] | 00
|
CO | [C][O] | 00
|
CCCO | [C][C][C][O] | 00
|
CNC(=O)OCC[N+](C)(C)C | [C][N][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCCOC(=O)CCCCCCCCC(=O)OCCCC | [C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C] | 00
|
CCCCCCCCN(C)C | [C][C][C][C][C][C][C][C][N][Branch1][C][C][C] | 00
|
CCCCCCCCCCCC(=O)N(C)CC(=O)[O-] | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O-1] | 00
|
CCC(C)CO | [C][C][C][Branch1][C][C][C][O] | 00
|
CCCCCC/C=C\CCCCCCCC(=O)O | [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CC(=O)CC(=O)N(C)C | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | 00
|
CCCCCCCCCCCSCC(=O)O | [C][C][C][C][C][C][C][C][C][C][C][S][C][C][=Branch1][C][=O][O] | 00
|
COC(CC(C)CCCC(C)(C)O)OC | [C][O][C][Branch1][P][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][O][C] | 00
|
C=CC(C)(O)CC/C=C(/C)CCC=C(C)C | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][/C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C] | 00
|
COC(=O)CC(C(C)=O)C(=O)OC | [C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C] | 00
|
C=CC(C)(O)CCC=C(C)C | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C] | 00
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
COCCC#N | [C][O][C][C][C][#N] | 00
|
O=C(O)CCSSCCC(=O)O | [O][=C][Branch1][C][O][C][C][S][S][C][C][C][=Branch1][C][=O][O] | 00
|
CNC(=S)N(C)C | [C][N][C][=Branch1][C][=S][N][Branch1][C][C][C] | 00
|
CCCOCCC | [C][C][C][O][C][C][C] | 00
|
CSC(C)(C)/C=N\O | [C][S][C][Branch1][C][C][Branch1][C][C][/C][=N][\O] | 00
|
N#CCCCl | [N][#C][C][C][Cl] | 00
|
ClCBr | [Cl][C][Br] | 00
|
O=C([O-])C(=O)[O-].[Ca+2] | [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1].[Ca+2] | 00
|
C=CC(C)(C)C | [C][=C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCCCC[N+](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
|
Br[Ca]Br | [Br][Ca][Br] | 00
|
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][C] | 00
|
NCCN | [N][C][C][N] | 00
|
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | [O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | 00
|
CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-] | [C][C][C][C][P+1][Branch1][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C].[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CN(C)N | [C][N][Branch1][C][C][N] | 00
|
CN(C)C=O | [C][N][Branch1][C][C][C][=O] | 00
|
CN(C)C(=O)Cl | [C][N][Branch1][C][C][C][=Branch1][C][=O][Cl] | 00
|
C#CC(O)(/C=C\Cl)CC | [C][#C][C][Branch1][C][O][Branch1][Ring2][/C][=C][\Cl][C][C] | 00
|
BrCCCCCCBr | [Br][C][C][C][C][C][C][Br] | 00
|
O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O | [O][=P][Branch1][C][O-1][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][P][=Branch1][C][=O][Branch1][C][O-1][O] | 00
|
CCCCOC(CC)OC(C)COC(O)CC | [C][C][C][C][O][C][Branch1][Ring1][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][O][C][C] | 00
|
NCCOCCOCCN | [N][C][C][O][C][C][O][C][C][N] | 00
|
CCOP(OCC)OCC | [C][C][O][P][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CC(C)CC(=O)CC(C)CC(C)C | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][C] | 00
|
C=O | [C][=O] | 00
|
CCCCCCCCCC(=O)NO | [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][O] | 11
|
CCC(C)C(N)C(=O)O | [C][C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O] | 00
|
CCCCCCC(C)(C)S | [C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][S] | 00
|
CC(=O)OC/C=C(/C)CCC=C(C)C | [C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C] | 00
|
CCCC(=O)C(C)=O | [C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=O] | 00
|