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
|
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