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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