69594248
  -OEChem-04182400052D

 63 62  0     0  0  0  0  0  0999 V2000
    0.0000    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   10.6569    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   11.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   11.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   12.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   12.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   12.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8723    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182    6.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   10.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   10.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346   10.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   12.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346   12.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   13.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  3 23  1  0  0  0  0
  3 58  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 19  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  2  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 21  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  2  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  2  0  0  0  0
 23 60  1  0  0  0  0
 24 26  2  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
69594248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAACADBkgQ+iJLJkACoADD3TACCgCAxAiAI2aE4ZJgIIPLAkZGEIAhkkADIyAeYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoate;pyridin-1-ium

> <PUBCHEM_IUPAC_NAME>
(9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoate;pyridin-1-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O2.C5H5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-6-5-3-1/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-5H/b7-6-,10-9-;

> <PUBCHEM_IUPAC_INCHIKEY>
JGEPCARGJBRXFS-NBTZWHCOSA-N

> <PUBCHEM_EXACT_MASS>
359.282429423

> <PUBCHEM_MOLECULAR_FORMULA>
C23H37NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
359.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)[O-].C1=CC=[NH+]C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].C1=CC=[NH+]C=C1

> <PUBCHEM_CACTVS_TPSA>
54.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.282429423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
22  24  8
23  25  8
24  26  8
25  26  8
3  22  8
3  23  8

$$$$