smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CC(C)=CC=O | [C][C][Branch1][C][C][=C][C][=O] | 00
|
CC(C)(C#N)C(C)(C)C#N | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][#N] | 00
|
CN(C)CCN(C)C | [C][N][Branch1][C][C][C][C][N][Branch1][C][C][C] | 00
|
CSSC | [C][S][S][C] | 00
|
CC(C)C(C)C | [C][C][Branch1][C][C][C][Branch1][C][C][C] | 00
|
CCC(C)(C)C | [C][C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CC(Cl)(Cl)[N+](=O)[O-] | [C][C][Branch1][C][Cl][Branch1][C][Cl][N+1][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCC=O | [C][C][C][C][C][C][C][C][C][=O] | 00
|
CC(C)C(=O)O | [C][C][Branch1][C][C][C][=Branch1][C][=O][O] | 00
|
O=[N+]([O-])C(Br)Br | [O][=N+1][Branch1][C][O-1][C][Branch1][C][Br][Br] | 00
|
CCC(C)C(C)=O | [C][C][C][Branch1][C][C][C][Branch1][C][C][=O] | 00
|
CC(C)C=O | [C][C][Branch1][C][C][C][=O] | 00
|
CC(CCC(=O)O)C(=O)O | [C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CCCC(C)C(=O)O | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O] | 00
|
NCCCNCCSP(=O)(O)O | [N][C][C][C][N][C][C][S][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
CNC(=S)NN | [C][N][C][=Branch1][C][=S][N][N] | 00
|
CC(=N\O)/C(C)=N/O | [C][C][=Branch1][Ring1][=N][\O][/C][Branch1][C][C][=N][/O] | 00
|
CCCCCCCCCCCCBr | [C][C][C][C][C][C][C][C][C][C][C][C][Br] | 00
|
CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O] | 00
|
O=S(=O)(O)C(F)(F)F | [O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | 00
|
COCCOCCOCCOCCOC | [C][O][C][C][O][C][C][O][C][C][O][C][C][O][C] | 00
|
CCO[Si](C)(OCC)OCC | [C][C][O][Si][Branch1][C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CCCCC[Si](OCC)(OCC)OCC | [C][C][C][C][C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
O=C(O)CCCCCCCCCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCC(C)NC(N)=O | [C][C][C][Branch1][C][C][N][C][Branch1][C][N][=O] | 00
|
CCSCCCl | [C][C][S][C][C][Cl] | 00
|
CCCC[Sn](Cl)(Cl)CCCC | [C][C][C][C][Sn][Branch1][C][Cl][Branch1][C][Cl][C][C][C][C] | 00
|
C=C(C)C(=O)OCC(CC)CCCC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CO[Si](OC)(OC)OC | [C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C] | 00
|
[C-]#N.[Cu+] | [C-1][#N].[Cu+1] | 00
|
CC(C)(C)C(=O)CCl | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Cl] | 00
|
CCCCC(CC)COP(=O)(O)O | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
CCC(C)(C#N)/N=N/C(C)(C#N)CC | [C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][/N][=N][/C][Branch1][C][C][Branch1][Ring1][C][#N][C][C] | 00
|
CC(S)C(=O)NCC(=O)O | [C][C][Branch1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O] | 00
|
C=CCCCCCCCCC(=O)O | [C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
[Cd+2] | [Cd+2] | 00
|
CCCCNC(N)=O | [C][C][C][C][N][C][Branch1][C][N][=O] | 00
|
N#CCN(CC#N)CCN(CC#N)CC#N | [N][#C][C][N][Branch1][Ring2][C][C][#N][C][C][N][Branch1][Ring2][C][C][#N][C][C][#N] | 00
|
CC(O)C(CO)C(C)O | [C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][C][O] | 00
|
COCCOCCOCCOCCOCCO | [C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O] | 00
|
CC(CC(=O)Cl)CC(C)(C)C | [C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][Cl][C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CC/C=C\CCCCCCCCCCOC(C)=O | [C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC | [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
|
C=C(C)C(=O)OCC(C)O | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O] | 00
|
CCCCCCCCBr | [C][C][C][C][C][C][C][C][Br] | 00
|
CCCCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][C][C][O] | 00
|
C=CCCCCCCCCCC | [C][=C][C][C][C][C][C][C][C][C][C][C] | 00
|
CCCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][C][O] | 00
|
COCCOCCOCCO | [C][O][C][C][O][C][C][O][C][C][O] | 00
|
CCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
C[N+](C)(C)CC(O)CCl | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Cl] | 00
|
C=C(C)C(=O)NCCCN(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C] | 00
|
C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][Branch1][N][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 00
|
CCCCCCCCC(CCCCCC)C(=O)O | [C][C][C][C][C][C][C][C][C][Branch1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCC(CO)CO | [C][C][C][Branch1][Ring1][C][O][C][O] | 00
|
CC(CN)CC(C)(C)CCN | [C][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][N] | 00
|
CC(C)CC(C)(N)C#N | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][N][C][#N] | 00
|
CNC(=S)[S-] | [C][N][C][=Branch1][C][=S][S-1] | 00
|
CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-] | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O] | 00
|
[SnH2+2] | [SnH2+2] | 00
|
COCCO | [C][O][C][C][O] | 00
|
COC(=O)Cl | [C][O][C][=Branch1][C][=O][Cl] | 00
|
CCCCCCCCCCCCOCCOS(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCCCCCCCCCCCOCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O] | 00
|
CCCCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
COC(=O)C(C)O | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O] | 00
|
CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][O][/N][=C][/C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | 00
|
C=CC(Cl)CCl | [C][=C][C][Branch1][C][Cl][C][Cl] | 00
|
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | [C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O] | 00
|
C[N+](C)(C)CCCCCC[N+](C)(C)C | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
COC(=O)CCCCCCCCC(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
O=[Se]([O-])[O-] | [O][=Se][Branch1][C][O-1][O-1] | 00
|
COC(=O)CCCCCCCC(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
CCOC(=S)[S-] | [C][C][O][C][=Branch1][C][=S][S-1] | 00
|
CCCCN(CCCC)C(=S)[S-] | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1] | 00
|
CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-] | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][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][C][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCCCCCCCCCBr | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br] | 00
|
CC(C)(C)C(=O)CC(=O)C(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCOC(=O)C=CC(=O)O | [C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O] | 00
|
N#CCNCC#N | [N][#C][C][N][C][C][#N] | 00
|
CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-] | [C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
OCCCCO | [O][C][C][C][C][O] | 00
|
CCCC=NO | [C][C][C][C][=N][O] | 00
|
C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O | [C][/C][=Branch1][Ring1][=N][\O][C@@H1][Branch1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][C][N][C@H1][Branch1][C][C][/C][Branch1][C][C][=N][/O] | 00
|
CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | [C][C][S+1][Branch1][C][C][C][C].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | 00
|
Cl[Au](Cl)Cl | [Cl][Au][Branch1][C][Cl][Cl] | 00
|
NCCNCCNCCNCCN | [N][C][C][N][C][C][N][C][C][N][C][C][N] | 00
|
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | [C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C] | 00
|
O=C[O-] | [O][=C][O-1] | 00
|
CCO[Si](CC)(OCC)OCC | [C][C][O][Si][Branch1][Ring1][C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CCC=O | [C][C][C][=O] | 00
|
O=C(O)CC(=O)O | [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O] | 00
|
CC(=O)C(=O)O | [C][C][=Branch1][C][=O][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCCCCCCC(=O)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCC(=O)O | [C][C][C][C][C][=Branch1][C][=O][O] | 00
|
O=[N+]([O-])[O-].[Na+] | [O][=N+1][Branch1][C][O-1][O-1].[Na+1] | 00
|
O=C(O)CN(CC(=O)O)CC(=O)O | [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O] | 00
|
N#CCCC(Br)(C#N)CBr | [N][#C][C][C][C][Branch1][C][Br][Branch1][Ring1][C][#N][C][Br] | 00
|
CCOP(=O)(OCC)SCCSCC | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][S][C][C][S][C][C] | 00
|
Subsets and Splits