smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCC/C=C/CO
|
[C][C][C][/C][=C][/C][O]
| 00
|
CCCCCCCCCCCCCCCCC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
| 00
|
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-]
|
[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]
| 00
|
CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C
|
[C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][O][Ti][Branch1][=C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C]
| 00
|
O=C(O)CC(C(=O)O)S(=O)(=O)O
|
[O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
| 00
|
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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]
| 00
|
NCCCC(N)(C(=O)O)C(F)F
|
[N][C][C][C][C][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][F]
| 00
|
CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
| 00
|
CCCCCCC(O)CO
|
[C][C][C][C][C][C][C][Branch1][C][O][C][O]
| 00
|
C=CC(=O)OCCCCCC
|
[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C]
| 00
|
CCCSP(=O)(OCC)SCCC
|
[C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][S][C][C][C]
| 00
|
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
| 00
|
CCC(=O)OC(=O)CC
|
[C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C]
| 00
|
N#C/C(N)=C(/N)C#N
|
[N][#C][/C][Branch1][C][N][=C][Branch1][C][/N][C][#N]
| 00
|
NCCCCCCN
|
[N][C][C][C][C][C][C][N]
| 00
|
CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC
|
[C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]
| 00
|
CC(CCl)OC(C)CCl
|
[C][C][Branch1][Ring1][C][Cl][O][C][Branch1][C][C][C][Cl]
| 00
|
OCC(CO)(CBr)CBr
|
[O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][Br][C][Br]
| 00
|
ClCCOCCCl
|
[Cl][C][C][O][C][C][Cl]
| 00
|
O=C(O)CN(CCN(CC(=O)O)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][=Branch1][C][=O][O]
| 00
|
CCCCCCCCCCCCCCCl
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][Cl]
| 00
|
CCCCN=C=O
|
[C][C][C][C][N][=C][=O]
| 00
|
OCCSCCO
|
[O][C][C][S][C][C][O]
| 00
|
P#[In]
|
[P][#In]
| 00
|
O=C(O)CC(Cl)C(=O)O
|
[O][=C][Branch1][C][O][C][C][Branch1][C][Cl][C][=Branch1][C][=O][O]
| 00
|
N#CCCl
|
[N][#C][C][Cl]
| 00
|
CCCC(C)(COC(N)=O)COC(=O)NC(C)C
|
[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C]
| 00
|
CCCCCCCCCCCCCCCO
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
| 00
|
[Mn+2]
|
[Mn+2]
| 00
|
CCC(C)Cl
|
[C][C][C][Branch1][C][C][Cl]
| 00
|
CCCCO
|
[C][C][C][C][O]
| 00
|
CC(C)CON=O
|
[C][C][Branch1][C][C][C][O][N][=O]
| 00
|
FC(F)OC(Cl)C(F)(F)F
|
[F][C][Branch1][C][F][O][C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F]
| 00
|
CCCCCCCCOCCC#N
|
[C][C][C][C][C][C][C][C][O][C][C][C][#N]
| 00
|
CCCCC#N
|
[C][C][C][C][C][#N]
| 00
|
CCCCC(=O)N(C)C
|
[C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C]
| 00
|
C=C(CC(=O)O)C(=O)O
|
[C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
| 00
|
CC(C)C(=O)OC(=O)C(C)C
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
| 00
|
CC(O)CCl
|
[C][C][Branch1][C][O][C][Cl]
| 00
|
CCCCN(CCC(=O)OCC)C(C)=O
|
[C][C][C][C][N][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=O]
| 00
|
COC(=O)C=C(C)N
|
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N]
| 00
|
CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-]
|
[C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1]
| 00
|
O=C([O-])[O-].[Sr+2]
|
[O][=C][Branch1][C][O-1][O-1].[Sr+2]
| 00
|
CC(C)CCCC(C)N
|
[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][N]
| 00
|
CC(=O)N[C@@H](CCC(=O)O)C(=O)O
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
| 00
|
C=CC(=O)OC(C)(C)C
|
[C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
| 00
|
CC(C)OC(C)C
|
[C][C][Branch1][C][C][O][C][Branch1][C][C][C]
| 00
|
CCCCOC(=O)C(C)O
|
[C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O]
| 00
|
CNC(=S)NC
|
[C][N][C][=Branch1][C][=S][N][C]
| 00
|
CCCCCCCCCC[N+](C)(C)[O-]
|
[C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][O-1]
| 00
|
CC(C)(N)C#N
|
[C][C][Branch1][C][C][Branch1][C][N][C][#N]
| 00
|
CCCCCCCCCCC=CC#N
|
[C][C][C][C][C][C][C][C][C][C][C][=C][C][#N]
| 00
|
CCCCCCC
|
[C][C][C][C][C][C][C]
| 00
|
ClCCOCCOCCCl
|
[Cl][C][C][O][C][C][O][C][C][Cl]
| 00
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
|
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
| 00
|
NC(=O)CF
|
[N][C][=Branch1][C][=O][C][F]
| 00
|
CC(C)(C)Cl
|
[C][C][Branch1][C][C][Branch1][C][C][Cl]
| 00
|
CC(C)O[Ti](OCCN(CCO)CCO)(OCCN(CCO)CCO)OC(C)C
|
[C][C][Branch1][C][C][O][Ti][Branch1][=N][O][C][C][N][Branch1][Ring2][C][C][O][C][C][O][Branch1][=N][O][C][C][N][Branch1][Ring2][C][C][O][C][C][O][O][C][Branch1][C][C][C]
| 00
|
CCCCCCCCCCCCSC
|
[C][C][C][C][C][C][C][C][C][C][C][C][S][C]
| 00
|
CCCCC(CC)COC(=O)OOC(C)(C)C
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][O][O][C][Branch1][C][C][Branch1][C][C][C]
| 00
|
CCCCC(CC)CO[PH](=O)OCC(CC)CCCC
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][O][PH1][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C]
| 00
|
CCCCCCCCCCCCCCCCCCN(C)C
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C]
| 00
|
CCCCOCCOCCOC(C)=O
|
[C][C][C][C][O][C][C][O][C][C][O][C][Branch1][C][C][=O]
| 00
|
CCCCOC(=O)CC#N
|
[C][C][C][C][O][C][=Branch1][C][=O][C][C][#N]
| 00
|
CCCC(CCC)C(=O)O
|
[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O]
| 00
|
CC(C)(C)NCCO
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][O]
| 00
|
C=CC(N)CCC(=O)O
|
[C][=C][C][Branch1][C][N][C][C][C][=Branch1][C][=O][O]
| 00
|
N#CC(Br)(Br)C(N)=O
|
[N][#C][C][Branch1][C][Br][Branch1][C][Br][C][Branch1][C][N][=O]
| 00
|
CCCC/C=C/C=C\C=O
|
[C][C][C][C][/C][=C][/C][=C][\C][=O]
| 00
|
CC(C)=CCCC(C)CC(=O)O
|
[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
| 00
|
O=C(O)C(O)C(O)C(=O)O
|
[O][=C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
| 00
|
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
|
[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
| 00
|
CC(C)(O)C(=O)O
|
[C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
| 00
|
CCCCOP(=O)(O)OCCCC
|
[C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C]
| 00
|
CCCO[Si](OCCC)(OCCC)OCCC
|
[C][C][C][O][Si][Branch1][Branch1][O][C][C][C][Branch1][Branch1][O][C][C][C][O][C][C][C]
| 00
|
CCCC(=O)Cl
|
[C][C][C][C][=Branch1][C][=O][Cl]
| 00
|
CCCCCCCCCl
|
[C][C][C][C][C][C][C][C][Cl]
| 00
|
CC(Cl)C(=O)O
|
[C][C][Branch1][C][Cl][C][=Branch1][C][=O][O]
| 00
|
O=C(O)CCCl
|
[O][=C][Branch1][C][O][C][C][Cl]
| 00
|
O=[Cd]
|
[O][=Cd]
| 00
|
C=CC(C)(CCC=C(C)C)OC(=O)C(C)C
|
[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
| 00
|
CC(C)OC=O
|
[C][C][Branch1][C][C][O][C][=O]
| 00
|
CCOC(=O)/C=C/C(=O)OCC
|
[C][C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O][C][C]
| 00
|
CCC(C)COC(C)=O
|
[C][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O]
| 00
|
S=C=S
|
[S][=C][=S]
| 00
|
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
|
[C][C][Branch1][Ring1][C][Cl][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][Branch1][C][C][C][Cl][O][C][Branch1][C][C][C][Cl]
| 00
|
ClCCOP(OCCCl)OCCCl
|
[Cl][C][C][O][P][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl]
| 00
|
CCOC(=O)OCC
|
[C][C][O][C][=Branch1][C][=O][O][C][C]
| 00
|
C=CC(=O)OCCOCCOC(=O)C=C
|
[C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C]
| 00
|
CCOCCOCCOCC
|
[C][C][O][C][C][O][C][C][O][C][C]
| 00
|
CCOP(=S)(OCC)SCCSCC
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][C][S][C][C]
| 00
|
COCCOCCO
|
[C][O][C][C][O][C][C][O]
| 00
|
CCCCCCCC/C=C\CCCCCCCCO
|
[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O]
| 00
|
ClC(Cl)(Cl)Br
|
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Br]
| 00
|
O=S(=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
|
[O][=S][=Branch1][C][=O][Branch1][C][O-1][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
|
O=C(O)CO
|
[O][=C][Branch1][C][O][C][O]
| 00
|
O=CC=O
|
[O][=C][C][=O]
| 00
|
O=S(=O)([O-])CCS
|
[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][S]
| 00
|
CCCCCCCCCCCCSCCOCCO
|
[C][C][C][C][C][C][C][C][C][C][C][C][S][C][C][O][C][C][O]
| 00
|
FC(F)(F)COCC(F)(F)F
|
[F][C][Branch1][C][F][Branch1][C][F][C][O][C][C][Branch1][C][F][Branch1][C][F][F]
| 00
|
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