smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
O=C(Cl)OCCOCCOC(=O)Cl
|
[O][=C][Branch1][C][Cl][O][C][C][O][C][C][O][C][=Branch1][C][=O][Cl]
| 00
|
O=P(O)(O)O
|
[O][=P][Branch1][C][O][Branch1][C][O][O]
| 00
|
C=C(C)C(N)=O
|
[C][=C][Branch1][C][C][C][Branch1][C][N][=O]
| 00
|
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC
|
[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C]
| 00
|
C=CC(=O)OCCCC
|
[C][=C][C][=Branch1][C][=O][O][C][C][C][C]
| 00
|
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
|
[O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
| 00
|
CCCCC(CC)C(=O)OC(C)C
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
| 00
|
CC(O)CN(CCCN(C)C)CCCN(C)C
|
[C][C][Branch1][C][O][C][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C]
| 00
|
CN(C)CCCNCCCN(C)C
|
[C][N][Branch1][C][C][C][C][C][N][C][C][C][N][Branch1][C][C][C]
| 00
|
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
|
[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
| 00
|
CCC[N+](CCC)(CCC)CCC
|
[C][C][C][N+1][Branch1][Ring2][C][C][C][Branch1][Ring2][C][C][C][C][C][C]
| 00
|
NC(CSCC(=O)O)C(=O)O
|
[N][C][Branch1][=Branch2][C][S][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
| 00
|
C[N+](C)(C)CCOC(N)=O
|
[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][Branch1][C][N][=O]
| 00
|
CC(=O)CCC(=O)O
|
[C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
| 00
|
CCCCCCCC=O
|
[C][C][C][C][C][C][C][C][=O]
| 00
|
CCCCCCCCCCCCCCCCCC(=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
|
CCCCCCCCC(=O)O
|
[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
| 00
|
O=C(O)CCCCCCCC(=O)O
|
[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
| 00
|
CCCC(=O)C(=O)O
|
[C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
| 00
|
O=C(O)CC(=O)C(=O)O
|
[O][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
| 00
|
CCCCCCCC(=O)O
|
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
| 00
|
CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC
|
[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S][Ni][S][C][=Branch1][C][=S][N][Branch1][Branch1][C][C][C][C][C][C][C][C]
| 00
|
[Ni+2]
|
[Ni+2]
| 00
|
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)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@@H1][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][C][C]
| 00
|
CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][AlH3][Branch1][C][O][O]
| 00
|
CCCCCC
|
[C][C][C][C][C][C]
| 00
|
CCCCCC(C)=O
|
[C][C][C][C][C][C][Branch1][C][C][=O]
| 00
|
CCOC(=O)CCCCCCCCC(=O)OCC
|
[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
| 00
|
CC(=O)CCC(C)C
|
[C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C]
| 00
|
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3]
|
[O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Fe+3]
| 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]
| 00
|
C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
|
[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][O][C][=Branch1][C][=O][C][=C]
| 00
|
CC(CN)CCCN
|
[C][C][Branch1][Ring1][C][N][C][C][C][N]
| 00
|
O=[N+]([O-])O[Cd]O[N+](=O)[O-]
|
[O][=N+1][Branch1][C][O-1][O][Cd][O][N+1][=Branch1][C][=O][O-1]
| 00
|
CCCCN(CCCCO)N=O
|
[C][C][C][C][N][Branch1][=Branch1][C][C][C][C][O][N][=O]
| 00
|
CCCCN(N=O)C(=N)N[N+](=O)[O-]
|
[C][C][C][C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=N][N][N+1][=Branch1][C][=O][O-1]
| 11
|
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl
|
[C][C][Branch1][C][Cl][C][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][C][Branch1][C][C][Cl][O][C][C][Branch1][C][C][Cl]
| 00
|
CCOC(=O)C(Cl)C(C)=O
|
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][Branch1][C][C][=O]
| 00
|
COC(=O)C(C)=O
|
[C][O][C][=Branch1][C][=O][C][Branch1][C][C][=O]
| 00
|
CC(=O)OCC(COC(C)=O)OC(C)=O
|
[C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]
| 00
|
CCCCC(CC)COC(C)=O
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][Branch1][C][C][=O]
| 00
|
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C]
| 00
|
N[C@@H](COP(=O)(O)O)C(=O)O
|
[N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
| 00
|
COCC(=O)O
|
[C][O][C][C][=Branch1][C][=O][O]
| 00
|
NC(=O)CC[C@@H](N)C(=O)O
|
[N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
| 00
|
CC(C)C[C@@H](N)C(=O)O
|
[C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
| 00
|
NNC(N)=S
|
[N][N][C][Branch1][C][N][=S]
| 00
|
COC(=O)NCCC[Si](OC)(OC)OC
|
[C][O][C][=Branch1][C][=O][N][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C]
| 00
|
CCCOCCOCCOCCO
|
[C][C][C][O][C][C][O][C][C][O][C][C][O]
| 00
|
CCCCS(=O)(=O)Cl
|
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]
| 00
|
C=C(C)C(=O)OCCOCCOC(=O)C(=C)C
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
| 00
|
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1].[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1].[Ba+2]
| 00
|
NC(N)=S
|
[N][C][Branch1][C][N][=S]
| 00
|
CCC(C)(O)CCCC(C)C
|
[C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][Branch1][C][C][C]
| 00
|
CC(=O)OC(C)OC(C)=O
|
[C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][=O]
| 00
|
CCOC(=O)Cl
|
[C][C][O][C][=Branch1][C][=O][Cl]
| 00
|
NS(=O)(=O)[O-]
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
| 00
|
COCCl
|
[C][O][C][Cl]
| 00
|
C[N+](C)(C)CCCl
|
[C][N+1][Branch1][C][C][Branch1][C][C][C][C][Cl]
| 00
|
CCOP(=S)(OCC)SCCl
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Cl]
| 00
|
C=CC(=O)CC
|
[C][=C][C][=Branch1][C][=O][C][C]
| 00
|
N=C(N)NCCC[C@H](N)C(=O)O
|
[N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
| 00
|
CC[Ge](Cl)(CC)CC
|
[C][C][Ge][Branch1][C][Cl][Branch1][Ring1][C][C][C][C]
| 00
|
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
|
[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][C][Br][C][Branch1][C][Cl][Branch1][C][Cl][Br]
| 11
|
CCO
|
[C][C][O]
| 00
|
CC(C)=CCC/C(C)=C/COC=O
|
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O][C][=O]
| 00
|
CC(C)(CO)C(O)C(=O)NCCCO
|
[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][O]
| 00
|
CCOP(=O)(Cl)Cl
|
[C][C][O][P][=Branch1][C][=O][Branch1][C][Cl][Cl]
| 00
|
CCCC[Sn](Cl)(CCCC)CCCC
|
[C][C][C][C][Sn][Branch1][C][Cl][Branch1][Branch1][C][C][C][C][C][C][C][C]
| 00
|
COC(C)(OC)OC
|
[C][O][C][Branch1][C][C][Branch1][Ring1][O][C][O][C]
| 00
|
CCOCC(=O)O
|
[C][C][O][C][C][=Branch1][C][=O][O]
| 00
|
CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC
|
[C][C][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][C]
| 00
|
CCCCCCCCCCCCCCCC(=O)OCC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
| 00
|
CCCCCCOC(=O)C(C)C
|
[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
| 00
|
COC(C)(C)CC(C)=O
|
[C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=O]
| 00
|
NCCCC(O)(P(=O)([O-])O)P(=O)(O)O
|
[N][C][C][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O]
| 00
|
COC(C)COC(C)COC(C)CO
|
[C][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C][O]
| 00
|
COC(=O)CCCC(=O)OC
|
[C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C]
| 00
|
OCCOCC#CCOCCO
|
[O][C][C][O][C][C][#C][C][O][C][C][O]
| 00
|
NCCOCCN
|
[N][C][C][O][C][C][N]
| 00
|
CCCCOC(=O)C(=O)OCCCC
|
[C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C][C][C]
| 00
|
OCCN(CCO)CCN(CCO)CCO
|
[O][C][C][N][Branch1][Ring2][C][C][O][C][C][N][Branch1][Ring2][C][C][O][C][C][O]
| 00
|
CCCCCCC=O
|
[C][C][C][C][C][C][C][=O]
| 00
|
CCCCCCCCCCCC(=O)O
|
[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
| 00
|
O=C(O)CCl
|
[O][=C][Branch1][C][O][C][Cl]
| 00
|
CCC(C)SSC(C)CC
|
[C][C][C][Branch1][C][C][S][S][C][Branch1][C][C][C][C]
| 00
|
C#CC(O)C(CC)CCCC
|
[C][#C][C][Branch1][C][O][C][Branch1][Ring1][C][C][C][C][C][C]
| 00
|
CCCCCCCCCCCCCC=O
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O]
| 00
|
O=CC(Br)(Br)Br
|
[O][=C][C][Branch1][C][Br][Branch1][C][Br][Br]
| 00
|
CCCCCCCCCCCCCC(=O)O
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
| 00
|
O=C(O)C(Br)(Br)Br
|
[O][=C][Branch1][C][O][C][Branch1][C][Br][Branch1][C][Br][Br]
| 00
|
CCCCCCCO
|
[C][C][C][C][C][C][C][O]
| 00
|
N#CCCCCC#N
|
[N][#C][C][C][C][C][C][#N]
| 00
|
CCCCCCO
|
[C][C][C][C][C][C][O]
| 00
|
CCCCCCN
|
[C][C][C][C][C][C][N]
| 00
|
OCCNCCO
|
[O][C][C][N][C][C][O]
| 00
|
C=C(C)CNCC
|
[C][=C][Branch1][C][C][C][N][C][C]
| 00
|
CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][C]
| 00
|
CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O
|
[C][C][Si][Branch1][#Branch1][O][C][Branch1][C][C][=O][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]
| 00
|
CCCOCC(C)OCC(C)O
|
[C][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O]
| 00
|
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