70702444
  -OEChem-04262410582D

 41 41  0     0  0  0  0  0  0999 V2000
    7.4040    4.7685    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    8.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    7.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    8.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    9.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   10.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    8.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
70702444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAAAAAADAThmgY+jpMMFACoAjj3zACCiCA1IiAI2CE+7NgNJvrEtZuGO6rmwBHK6cea3RLOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-formyl-2-methoxy-phenyl) 1-propylpyridin-1-ium-3-carboxylate;chloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-formyl-2-methoxyphenyl) 1-propylpyridin-1-ium-3-carboxylate;chloride

> <PUBCHEM_IUPAC_NAME>
(4-formyl-2-methoxyphenyl) 1-propylpyridin-1-ium-3-carboxylate;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methanoyl-2-methoxy-phenyl) 1-propylpyridin-1-ium-3-carboxylate;chloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18NO4.ClH/c1-3-8-18-9-4-5-14(11-18)17(20)22-15-7-6-13(12-19)10-16(15)21-2;/h4-7,9-12H,3,8H2,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GIPYTTDVNQEWKF-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
335.0924357

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
335.8

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

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

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.0924357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
13  14  8
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
20  21  8
6  11  8
6  9  8
9  10  8

$$$$