smiles
string | selfies
string | target
class label |
|---|---|---|
OCCN(CCO)CCO | [O][C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
N#CN | [N][#C][N] | 00
|
C=CCCCCCCC=C | [C][=C][C][C][C][C][C][C][C][=C] | 00
|
CCCC[Sn](CCCC)(CCCC)CCCC | [C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
Cl[In](Cl)Cl | [Cl][In][Branch1][C][Cl][Cl] | 00
|
O=CO[AlH3](OC=O)OC=O | [O][=C][O][AlH3][Branch1][Ring2][O][C][=O][O][C][=O] | 00
|
CCCCOC(=O)CO | [C][C][C][C][O][C][=Branch1][C][=O][C][O] | 00
|
CCCC(=O)[O-] | [C][C][C][C][=Branch1][C][=O][O-1] | 00
|
CN(C)C(C)(C)CO | [C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O] | 00
|
CC(=O)O[AlH3](O)O | [C][C][=Branch1][C][=O][O][AlH3][Branch1][C][O][O] | 00
|
[As]#[In] | [As][#In] | 00
|
COS(=O)(=O)[O-] | [C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
COCCOC(=O)CC#N | [C][O][C][C][O][C][=Branch1][C][=O][C][C][#N] | 00
|
COC(C)=O | [C][O][C][Branch1][C][C][=O] | 00
|
N#CCCN(CCO)CCO | [N][#C][C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
N#CCCCC(C#N)CCC#N | [N][#C][C][C][C][C][Branch1][Ring1][C][#N][C][C][C][#N] | 00
|
CC(O)CC(C)O | [C][C][Branch1][C][O][C][C][Branch1][C][C][O] | 00
|
FCOC(C(F)(F)F)C(F)(F)F | [F][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | 00
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | [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
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CC(=O)OCC[N+](C)(C)C | [C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
C=C[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
|
COCCOCCOC | [C][O][C][C][O][C][C][O][C] | 00
|
CCCCNC(=O)OCC#CI | [C][C][C][C][N][C][=Branch1][C][=O][O][C][C][#C][I] | 11
|
NC(=O)NNC(N)=O | [N][C][=Branch1][C][=O][N][N][C][Branch1][C][N][=O] | 00
|
COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C/C(=O)O | [C][O][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][=C][/C][=Branch1][C][=O][O] | 00
|
CC(=O)C(=O)[O-] | [C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1] | 00
|
COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C | [C][O][C][C][C][C][C][C][C][C][O][C][C][C][Si][Branch1][C][C][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][O][Si][Branch1][C][C][Branch1][C][C][C] | 00
|
O=S(=O)([O-])[O-].[Li+].[Li+] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Li+1].[Li+1] | 00
|
CCCCCBr | [C][C][C][C][C][Br] | 00
|
CS(=O)(=O)Cl | [C][S][=Branch1][C][=O][=Branch1][C][=O][Cl] | 00
|
NC/C=C/C(=O)O | [N][C][/C][=C][/C][=Branch1][C][=O][O] | 00
|
COCCOC | [C][O][C][C][O][C] | 00
|
CCOCCOCC | [C][C][O][C][C][O][C][C] | 00
|
O=C(O)CCC(=O)C(=O)O | [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O] | 00
|
S=C([S-])NCCNC(=S)[S-] | [S][=C][Branch1][C][S-1][N][C][C][N][C][=Branch1][C][=S][S-1] | 00
|
C[N+](=O)[O-] | [C][N+1][=Branch1][C][=O][O-1] | 00
|
C[N+]([O-])(CCCl)CCCl | [C][N+1][Branch1][C][O-1][Branch1][Ring2][C][C][Cl][C][C][Cl] | 00
|
CCCCC(CC)CO | [C][C][C][C][C][Branch1][Ring1][C][C][C][O] | 00
|
FC(F)(F)C(F)(F)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 | [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][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | 00
|
C=CC(=O)O[Sn](CCCC)(CCCC)CCCC | [C][=C][C][=Branch1][C][=O][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
CCCCOCCOCCOCCCC | [C][C][C][C][O][C][C][O][C][C][O][C][C][C][C] | 00
|
C#CC(C)(C)O | [C][#C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
CCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][O] | 00
|
CCCCCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][O] | 00
|
CCCCCCCCO | [C][C][C][C][C][C][C][C][O] | 00
|
CCOCCOCCO | [C][C][O][C][C][O][C][C][O] | 00
|
CCCCCCCCCC(C)=O | [C][C][C][C][C][C][C][C][C][C][Branch1][C][C][=O] | 00
|
CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][S][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CC(=O)O | [C][C][=Branch1][C][=O][O] | 00
|
CC(=O)OC(C)=O | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O] | 00
|
CC(=O)C(C)O | [C][C][=Branch1][C][=O][C][Branch1][C][C][O] | 00
|
O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O | [O][=P][Branch1][C][O][Branch1][C][O][C][N][Branch1][#Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
CCC(C)S | [C][C][C][Branch1][C][C][S] | 00
|
NCCCNCCCN | [N][C][C][C][N][C][C][C][N] | 00
|
CCCCCCCCCCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] | 00
|
C=CCCCCCCCCCCCCCCCC | [C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CCCCCCCC/C=C\CCCCCCCCN | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][N] | 00
|
CCCCCCCCCCCCCCCC(=O)OC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
COC(=O)CC(=O)OC | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C] | 00
|
CCCC(C)C | [C][C][C][C][Branch1][C][C][C] | 00
|
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | [C][C][C][C][C][C][C][C][N+1][Branch1][=Branch2][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CNC(C)CCC=C(C)C | [C][N][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C] | 00
|
O=C(O)C(Cl)(Cl)Cl | [O][=C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
FC(F)(Cl)C(F)(Cl)Cl | [F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl] | 00
|
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C] | 00
|
BrC(Br)Br | [Br][C][Branch1][C][Br][Br] | 00
|
CC/C=C/CCO | [C][C][/C][=C][/C][C][O] | 00
|
CC/C=C\CCO | [C][C][/C][=C][\C][C][O] | 00
|
COP(=O)(NC(C)=O)SC | [C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C] | 00
|
CC(C)CCCC(=O)O | [C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
COC(C)(C)CCCC(C)CC=O | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=O] | 00
|
ClP(Cl)(Cl)(Cl)Cl | [Cl][P][Branch1][C][Cl][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl | [C][C][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][C][Cl] | 00
|
C=C[Si](C)(C)O[Si](C)(C)C=C | [C][=C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][=C] | 00
|
CCCC(C)(COC(N)=O)COC(N)=O | [C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O] | 00
|
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ba+2] | [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].[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].[Ba+2] | 00
|
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] | [O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1].[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1] | 00
|
CCCC(=O)OC(=O)CCC | [C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][C] | 00
|
CC(C)=CCC/C(C)=C\CO | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O] | 00
|
CCCCCCC(O)CCCCCCCCCCC(=O)O | [C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCOC(=O)/C=C\C(=O)OCCCC | [C][C][C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C][C][C] | 00
|
CC(C)=CCC/C(C)=C/CO | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O] | 00
|
CC(C)=CCCC(C)CCO | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][O] | 00
|
CCCCCCCC[N+](C)(C)CCCCCCCC | [C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C] | 00
|
CCCCON=O | [C][C][C][C][O][N][=O] | 00
|
CCCCCCCOC(C)=O | [C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
OCC(CBr)(CBr)CBr | [O][C][C][Branch1][Ring1][C][Br][Branch1][Ring1][C][Br][C][Br] | 00
|
O=C(O)C(Cl)Br | [O][=C][Branch1][C][O][C][Branch1][C][Cl][Br] | 00
|
O=C(O)C(Cl)(Cl)Br | [O][=C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Br] | 00
|
NC(CCC(=O)O)C(=O)O | [N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
OCCCCCCCl | [O][C][C][C][C][C][C][Cl] | 00
|
O=C[C@@H](O)[C@H](O)[C@H](O)CO | [O][=C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O] | 00
|
CC(C)=CC(=O)C=C(C)C | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C] | 00
|
CC(C)(CCC(=O)O)C(=O)O | [C][C][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CC(=O)CCC=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] | 00
|
CC(C)(CC(=O)O)C(=O)O | [C][C][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CC(=O)C(C)=O | [C][C][=Branch1][C][=O][C][Branch1][C][C][=O] | 00
|
C=COCC(C)C | [C][=C][O][C][C][Branch1][C][C][C] | 00
|
C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 00
|