5362793
  -OEChem-04282423382D

 55 54  0     0  0  0  0  0  0999 V2000
    2.8660    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9E,12E)-octadeca-9,12-dienoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (9<I>E</I>,12<I>E</I>)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_NAME>
methyl (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,12E)-octadeca-9,12-dienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+

> <PUBCHEM_IUPAC_INCHIKEY>
WTTJVINHCBCLGX-ZDVGBALWSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
294.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C19H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.255880323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
