69331539
  -OEChem-05122405072D

 33 33  0     0  0  0  0  0  0999 V2000
    8.6822    3.7150    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
69331539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADATBmgY+jpMMFgCoAjD3TACCiCA1IiAI2CE+bNgMJvrEtZuEcahmwBHI+ceY0QIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-methoxyphenyl)methyl]-3-pyridin-1-iumcarboxylic acid;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid;chloride

> <PUBCHEM_IUPAC_NAME>
1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-p-anisylpyridin-1-ium-3-carboxylic acid;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO3.ClH/c1-18-13-6-4-11(5-7-13)9-15-8-2-3-12(10-15)14(16)17;/h2-8,10H,9H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
DUECSXGTQUUAQX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
279.0662210

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
279.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.0662210

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  17  8
13  16  8
14  16  8
15  17  8
5  8  8
5  9  8
7  10  8
7  11  8
8  12  8
9  15  8

$$$$