69331029
  -OEChem-05072416352D

 32 33  0     0  0  0  0  0  0999 V2000
    8.0622   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
69331029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADATBmgY+jpMMFgCoAjD3TACCiCA1IiAI2CE+bNgMJvrEtZuEcahmwBHI+ceY0QIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO3/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/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
HQHHGWXFVNAAHE-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
244.09736831

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
244.27

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

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

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.09736831

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
11  16  8
12  15  8
13  15  8
14  16  8
4  7  8
4  8  8
6  10  8
6  9  8
7  11  8
8  14  8
9  12  8

$$$$