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
|