70702446
  -OEChem-04252404402D

 47 47  0     0  0  0  0  0  0999 V2000
    7.4040    5.5185    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
    4.8671    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
    4.0010    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    9.0000    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
    2.2690    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.5000    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    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   11.0000    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
    4.8671    7.5000    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
    4.0010    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
    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
    0.7924    9.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    8.9174    0.0000 H   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
    2.0135   10.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   11.0826    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
    0.8469   11.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.4631    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
    5.4040    6.1900    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 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
70702446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22NO4.ClH/c1-3-4-5-10-20-11-6-7-16(13-20)19(22)24-17-9-8-15(14-21)12-18(17)23-2;/h6-9,11-14H,3-5,10H2,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
MERQJUIBZYRPFE-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
363.1237359

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
363.8

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[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>
363.1237359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  14  8
12  15  8
14  16  8
15  16  8
18  19  8
18  20  8
19  21  8
20  23  8
21  22  8
22  23  8
6  11  8
6  12  8

$$$$