smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
COC(=O)CS
|
[C][O][C][=Branch1][C][=O][C][S]
| 00
|
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
|
[O][=C][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][F]
| 00
|
O=S(=O)([O-])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][F]
| 00
|
CCOC(=O)C(C)C(C)=O
|
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][C][=O]
| 00
|
ClCC(Br)CBr
|
[Cl][C][C][Branch1][C][Br][C][Br]
| 00
|
BrCCBr
|
[Br][C][C][Br]
| 00
|
C=CC(C)(O)CCC=C(C)CCC=C(C)C
|
[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C]
| 00
|
CCCCCCCCCCCCOCCO
|
[C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O]
| 00
|
CCCCCCCC/C=C\CCCCCCCC(=O)OC
|
[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
| 00
|
O=C(O)C(=O)O
|
[O][=C][Branch1][C][O][C][=Branch1][C][=O][O]
| 00
|
IC(I)=C(I)I
|
[I][C][Branch1][C][I][=C][Branch1][C][I][I]
| 11
|
O=P([O-])([O-])OP(=O)([O-])[O-]
|
[O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
| 00
|
CNC(=O)ON=C(CSC)C(C)(C)C
|
[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring2][C][S][C][C][Branch1][C][C][Branch1][C][C][C]
| 00
|
CCCCCCCCS
|
[C][C][C][C][C][C][C][C][S]
| 00
|
N#CCCSCCC#N
|
[N][#C][C][C][S][C][C][C][#N]
| 00
|
C/C=C(\C)C=O
|
[C][/C][=C][Branch1][C][\C][C][=O]
| 00
|
CCOCCOCCOCCO
|
[C][C][O][C][C][O][C][C][O][C][C][O]
| 00
|
CC(Cl)C(Cl)Cl
|
[C][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl]
| 00
|
CCN(CC)CC
|
[C][C][N][Branch1][Ring1][C][C][C][C]
| 00
|
C#CC(C)(O)CC(C)C
|
[C][#C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][C]
| 00
|
CC(C)(Cl)[N+](=O)[O-]
|
[C][C][Branch1][C][C][Branch1][C][Cl][N+1][=Branch1][C][=O][O-1]
| 00
|
C=CC(=C)CCCC(C)(C)OC(C)=O
|
[C][=C][C][=Branch1][C][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][=O]
| 00
|
C=CC(C)(O)CC/C=C(\C)CC
|
[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C]
| 00
|
CCC(Cl)[N+](=O)[O-]
|
[C][C][C][Branch1][C][Cl][N+1][=Branch1][C][=O][O-1]
| 00
|
CCCC(CCC)(C(=O)OCC)C(=O)OCC
|
[C][C][C][C][Branch1][Ring2][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C]
| 00
|
C=C(C)C(=O)OCC(O)CO
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O]
| 00
|
N#CSCC(=O)[O-]
|
[N][#C][S][C][C][=Branch1][C][=O][O-1]
| 00
|
CC(=O)OCC(C)OC(C)=O
|
[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][Branch1][C][C][=O]
| 00
|
CC(C)CCCC(C)CC=O
|
[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=O]
| 00
|
C=C(C)C(=O)[O-]
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O-1]
| 00
|
C=CCCCCCCCCC(=O)OCC
|
[C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
| 00
|
CCN(CC)CCCl
|
[C][C][N][Branch1][Ring1][C][C][C][C][Cl]
| 00
|
CCS(=O)(=O)C(C)(C)S(=O)(=O)CC
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C]
| 00
|
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
|
[O][=C][Branch1][C][O][C][N][Branch2][Ring1][Branch2][C][C][O][C][C][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
| 00
|
C=CCO
|
[C][=C][C][O]
| 00
|
C=CCCl
|
[C][=C][C][Cl]
| 00
|
C=CCN=C=S
|
[C][=C][C][N][=C][=S]
| 00
|
C=CCOC(=O)CC(C)C
|
[C][=C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C]
| 00
|
CCCCNCC
|
[C][C][C][C][N][C][C]
| 00
|
O=S([O-])CO
|
[O][=S][Branch1][C][O-1][C][O]
| 00
|
CCSC(=O)Cl
|
[C][C][S][C][=Branch1][C][=O][Cl]
| 00
|
C=CC(=O)OCC(C)C
|
[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
| 00
|
CCCBr
|
[C][C][C][Br]
| 00
|
OCCCl
|
[O][C][C][Cl]
| 00
|
CCC#N
|
[C][C][C][#N]
| 00
|
O=C(O)CC(O)(CC(=O)O)C(=O)O
|
[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
| 00
|
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
|
[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
| 00
|
CCCCCCCCC(CO)CCCCCC
|
[C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C]
| 00
|
C=CCOCC(O)CCl
|
[C][=C][C][O][C][C][Branch1][C][O][C][Cl]
| 00
|
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
|
[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C]
| 00
|
O=C([O-])CC(O)C(=O)[O-]
|
[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
| 00
|
CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO
|
[C][C][Branch1][C][O][C][=Branch1][C][=O][O].[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][O]
| 00
|
CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
|
[C][C][=Branch1][C][=O][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][Branch1][C][C][C]
| 00
|
CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O
|
[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O]
| 00
|
CCCCCCCCCCCCCCN(CCO)CCO
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O]
| 00
|
CC(O)CO
|
[C][C][Branch1][C][O][C][O]
| 00
|
C/C(Cl)=C/CCl
|
[C][/C][Branch1][C][Cl][=C][/C][Cl]
| 00
|
CCO[Si](CCC#N)(OCC)OCC
|
[C][C][O][Si][Branch1][Branch1][C][C][C][#N][Branch1][Ring2][O][C][C][O][C][C]
| 00
|
CCO[Si](CCCN)(OCC)OCC
|
[C][C][O][Si][Branch1][Branch1][C][C][C][N][Branch1][Ring2][O][C][C][O][C][C]
| 00
|
CC(=O)OC/C=C(\C)CCC=C(C)C
|
[C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
| 00
|
BrCCCCBr
|
[Br][C][C][C][C][Br]
| 00
|
CC(C)CCCC(C)CCO
|
[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][O]
| 00
|
NNC(=O)CCCCC(=O)NN
|
[N][N][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][N][N]
| 00
|
CCCCCCCCCC(=O)OCC
|
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
| 00
|
O=S(=O)([O-])OOS(=O)(=O)[O-]
|
[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
| 00
|
O=[N+]([O-])[O-].[K+]
|
[O][=N+1][Branch1][C][O-1][O-1].[K+1]
| 00
|
CCCNCCC
|
[C][C][C][N][C][C][C]
| 00
|
CCC(O)OC(O)CC
|
[C][C][C][Branch1][C][O][O][C][Branch1][C][O][C][C]
| 00
|
CCN(CC)CCN
|
[C][C][N][Branch1][Ring1][C][C][C][C][N]
| 00
|
CS(=O)(=O)O
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
| 00
|
C[Si](C)(C)C
|
[C][Si][Branch1][C][C][Branch1][C][C][C]
| 00
|
Cl[Zn]Cl
|
[Cl][Zn][Cl]
| 00
|
CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
| 00
|
ClC/C=C/CCl
|
[Cl][C][/C][=C][/C][Cl]
| 00
|
CC(Cl)Cl
|
[C][C][Branch1][C][Cl][Cl]
| 00
|
ClCCCl
|
[Cl][C][C][Cl]
| 00
|
CCCCOC(=O)CCC(=O)OCCCC
|
[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][C]
| 00
|
CCC(=O)[O-]
|
[C][C][C][=Branch1][C][=O][O-1]
| 00
|
COCCCN
|
[C][O][C][C][C][N]
| 00
|
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
|
[C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl][C][Branch1][C][C][C]
| 00
|
CCCCN(CCCC)CCCCCCN(CCCC)CCCC
|
[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C]
| 00
|
CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C
|
[C][C][Branch1][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][C][Branch1][C][C][C]
| 00
|
CCCCCCCC[Si](OCC)(OCC)OCC
|
[C][C][C][C][C][C][C][C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C]
| 00
|
CCCCC(CC)CO[N+](=O)[O-]
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][O][N+1][=Branch1][C][=O][O-1]
| 00
|
NC(=S)NC(N)=S
|
[N][C][=Branch1][C][=S][N][C][Branch1][C][N][=S]
| 00
|
CCOC(C)OCC
|
[C][C][O][C][Branch1][C][C][O][C][C]
| 00
|
CC(Cl)(Cl)C(=O)[O-]
|
[C][C][Branch1][C][Cl][Branch1][C][Cl][C][=Branch1][C][=O][O-1]
| 00
|
C=CC(O)CCCCC
|
[C][=C][C][Branch1][C][O][C][C][C][C][C]
| 00
|
C[Sn](Cl)(Cl)Cl
|
[C][Sn][Branch1][C][Cl][Branch1][C][Cl][Cl]
| 00
|
C=CCS(=O)(=O)[O-]
|
[C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
| 00
|
O=P([O-])(O)OP(=O)([O-])O
|
[O][=P][Branch1][C][O-1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
| 00
|
C=CCCCCCCCCOC(C)=O
|
[C][=C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
| 00
|
CCCCCCCCCOC(C)=O
|
[C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
| 00
|
COC(=O)C=C(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
|
CC(=O)OCC=C(C)C
|
[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][C]
| 00
|
CC(=O)OC(C)(C)C
|
[C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
| 00
|
NC(=O)NO
|
[N][C][=Branch1][C][=O][N][O]
| 00
|
COC(=O)OC
|
[C][O][C][=Branch1][C][=O][O][C]
| 00
|
CCCCCC[N+](=O)[O-]
|
[C][C][C][C][C][C][N+1][=Branch1][C][=O][O-1]
| 00
|
O=[N+]([O-])CCO
|
[O][=N+1][Branch1][C][O-1][C][C][O]
| 00
|
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