70702443
  -OEChem-05201308392D

 34 35  0     0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
70702443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAAAAAADAThmgY+jpMMFACoAjj3zACCiCA1IiAI2CE+7NgNJvrEtZuGO6rmwBHK6cea3RLOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-formyl-2-methoxy-phenyl) 1-methylpyridin-1-ium-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-pyridin-1-iumcarboxylic acid (4-formyl-2-methoxyphenyl) ester

> <PUBCHEM_IUPAC_NAME>
(4-formyl-2-methoxyphenyl) 1-methylpyridin-1-ium-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methanoyl-2-methoxy-phenyl) 1-methylpyridin-1-ium-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylpyridin-1-ium-3-carboxylic acid (4-formyl-2-methoxy-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14NO4/c1-16-7-3-4-12(9-16)15(18)20-13-6-5-11(10-17)8-14(13)19-2/h3-10H,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
JTYVTKHMLLLQBY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
272.092283

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
272.27596

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.092283

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  16  8
12  17  8
13  15  8
13  17  8
5  11  8
5  8  8
6  10  8
6  8  8
7  12  8
7  9  8
9  15  8

$$$$