smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
C=CCCCCCC | [C][=C][C][C][C][C][C][C] | 00
|
CCOP(=O)(OCC)OP(=O)(OCC)OCC | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C] | 00
|
O=C([O-])CF | [O][=C][Branch1][C][O-1][C][F] | 00
|
CCCCOCC(C)OCC(C)O | [C][C][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O] | 00
|
C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C | [C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][Branch1][Ring1][C][C][Branch1][N][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][O][C][C][O][C][=Branch1][C][=O][C][=C] | 00
|
C=CC(=O)OCCCCCC(C)C | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
Cl/C=C/Cl | [Cl][/C][=C][/Cl] | 00
|
Cl/C=C\Cl | [Cl][/C][=C][\Cl] | 00
|
OCC(Cl)CCl | [O][C][C][Branch1][C][Cl][C][Cl] | 00
|
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC | [C][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][O][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][C][C][C] | 00
|
COC(OC)OC | [C][O][C][Branch1][Ring1][O][C][O][C] | 00
|
CCCC(=O)OCCC(C)CCC=C(C)C | [C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C] | 00
|
N[C@@H](CCC(=O)O)C(=O)O | [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CCCC(=O)OC/C=C(\C)CCC=C(C)C | [C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C] | 00
|
CP(=O)([O-])OCCC[Si](O)(O)O | [C][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C][Si][Branch1][C][O][Branch1][C][O][O] | 00
|
CCCCOC(=O)C(C)OC(=O)CCC | [C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C] | 00
|
COC(C=C(C)CCC=C(C)C)OC | [C][O][C][Branch1][=C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][O][C] | 00
|
C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C | [C][=C][Si][Branch1][#Branch1][O][C][=Branch1][C][=C][C][Branch1][#Branch1][O][C][=Branch1][C][=C][C][O][C][=Branch1][C][=C][C] | 00
|
CCOC(=O)C(=O)CCCCCCl | [C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][C][C][C][Cl] | 00
|
CC(C)CCON=O | [C][C][Branch1][C][C][C][C][O][N][=O] | 00
|
CC(=O)C(C)C | [C][C][=Branch1][C][=O][C][Branch1][C][C][C] | 00
|
CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3] | [C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Gd+3] | 00
|
CCCCCCCCCCCCCCBr | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br] | 00
|
O=[Mo](=O)=O | [O][=Mo][=Branch1][C][=O][=O] | 00
|
CCOP(=S)(S)OCC | [C][C][O][P][=Branch1][C][=S][Branch1][C][S][O][C][C] | 00
|
CCCCCCCC/C=C\CCCCCCCC(N)=O | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][N][=O] | 00
|
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CCCCOC(=O)CCCCC(=O)OCCCC | [C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C] | 00
|
C[N+](C)(C)CCO | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O] | 00
|
O=[Cr]O[Cr]=O | [O][=Cr][O][Cr][=O] | 00
|
[Cr+3] | [Cr+3] | 00
|
CC=CC(=O)O | [C][C][=C][C][=Branch1][C][=O][O] | 00
|
OCCCCCO | [O][C][C][C][C][C][O] | 00
|
CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
COCCOCCOCCOC | [C][O][C][C][O][C][C][O][C][C][O][C] | 00
|
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O | [N][C@@H1][Branch1][=C][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC | [C][C][C][Branch1][C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | 00
|
C[C@@H](O)[C@H](N)C(=O)O | [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCCCCCCCC(=O)NCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O] | 00
|
CCCCCC#CC(=O)OC | [C][C][C][C][C][C][#C][C][=Branch1][C][=O][O][C] | 00
|
C/C=C/C=C/C(=O)O | [C][/C][=C][/C][=C][/C][=Branch1][C][=O][O] | 00
|
CCN(CC)C(=S)[S-] | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S-1] | 00
|
CCC(OCCCOC)OC(C)=O | [C][C][C][Branch1][#Branch1][O][C][C][C][O][C][O][C][Branch1][C][C][=O] | 00
|
C[Sn](C)(Cl)Cl | [C][Sn][Branch1][C][C][Branch1][C][Cl][Cl] | 00
|
CCCCC(CC)C(=O)Cl | [C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][Cl] | 00
|
CCOCCC(=O)OCC | [C][C][O][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
COC(=O)CC(C)CCC=C(C)C | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C] | 00
|
OCC(O)CCl | [O][C][C][Branch1][C][O][C][Cl] | 00
|
COC(C)(C)CCO | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][O] | 00
|
OCC(O)CO | [O][C][C][Branch1][C][O][C][O] | 00
|
O=S(=O)(O)O | [O][=S][=Branch1][C][=O][Branch1][C][O][O] | 00
|
[Fe+2] | [Fe+2] | 00
|
CC(C)(C)C(=O)O | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] | 00
|
CC(C)(CO)[N+](=O)[O-] | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N+1][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCCCCCS | [C][C][C][C][C][C][C][C][C][C][C][C][S] | 00
|
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | [N][C@@H1][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CC(=O)OCCOC(C)=O | [C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][C][=O] | 00
|
CCCCCCCCCCCCCCCCCC(=O)OCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O] | 00
|
CCCCCCCC | [C][C][C][C][C][C][C][C] | 00
|
CCCCCCCCCCCC(=O)OC | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
N#C[S-] | [N][#C][S-1] | 00
|
CC(N)=S | [C][C][Branch1][C][N][=S] | 00
|
CCCCCCCCCCCCCCCCI | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][I] | 00
|
CCC(C)(C)CC | [C][C][C][Branch1][C][C][Branch1][C][C][C][C] | 00
|
C=CCCC=C | [C][=C][C][C][C][=C] | 00
|
CC(C)CC(C)(C)C | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCSC(=O)N(CCC)CCC | [C][C][C][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C] | 00
|
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr | [O][=P][Branch1][=Branch2][O][C][C][Branch1][C][Br][C][Br][Branch1][=Branch2][O][C][C][Branch1][C][Br][C][Br][O][C][C][Branch1][C][Br][C][Br] | 00
|
ClC(Cl)(Br)Br | [Cl][C][Branch1][C][Cl][Branch1][C][Br][Br] | 00
|
CCC(C)COC(=O)CC(C)C | [C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | 00
|
CC=CC(=O)CCCC | [C][C][=C][C][=Branch1][C][=O][C][C][C][C] | 00
|
CSCCCN=C=S | [C][S][C][C][C][N][=C][=S] | 11
|
CC(C)(O)C#N | [C][C][Branch1][C][C][Branch1][C][O][C][#N] | 00
|
NO | [N][O] | 00
|
[NH3+]O.[NH3+]O | [NH3+1][O].[NH3+1][O] | 00
|
NCCNCCO | [N][C][C][N][C][C][O] | 00
|
CCCC(CCC)C(N)=O | [C][C][C][C][Branch1][Ring2][C][C][C][C][Branch1][C][N][=O] | 00
|
CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C(=O)OCC | [C][C][C][C][C][C][C][C][C][/C][=C][\C][=C][/C][=C][\C][=C][/C][=C][\C][=Branch1][C][=O][O][C][C] | 00
|
CCOC(N)=O | [C][C][O][C][Branch1][C][N][=O] | 00
|
NC(N)=O | [N][C][Branch1][C][N][=O] | 00
|
CCCC[Sn](Cl)(Cl)Cl | [C][C][C][C][Sn][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCCOCC(C)O | [C][C][C][O][C][C][Branch1][C][C][O] | 00
|
CCCCCCC(CO)CCCC | [C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C][C] | 00
|
COC(C)CCO | [C][O][C][Branch1][C][C][C][C][O] | 00
|
CC(C)(S)C(=O)N[C@@H](CS)C(=O)O | [C][C][Branch1][C][C][Branch1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O] | 00
|
CCCCOC(=O)CCCCCCCC(=O)OCCCC | [C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C] | 00
|
C=CCBr | [C][=C][C][Br] | 00
|
C=CCOC(=O)CCCCCCCC | [C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C] | 00
|
C=CCSSCCC | [C][=C][C][S][S][C][C][C] | 00
|
C=CCNC(N)=S | [C][=C][C][N][C][Branch1][C][N][=S] | 00
|
CC(C)C(O)C(C)(C)CO | [C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O] | 00
|
Cl[Nd](Cl)Cl | [Cl][Nd][Branch1][C][Cl][Cl] | 00
|
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C | [C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
CC(=O)OCCC(C)CC(C)(C)C | [C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
[Co+2] | [Co+2] | 00
|
CCCCCCCCCCCC(=O)OCC(O)CO | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O] | 00
|
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2] | [C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Cu+2] | 00
|
CCCCC=O | [C][C][C][C][C][=O] | 00
|