5280450
  -OEChem-05050814482D

 52 51  0     0  0  0  0  0  0999 V2000
   10.6603    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H

> <PUBCHEM_CACTVS_XLOGP>
6.2

> <PUBCHEM_EXACT_MASS>
280.24023

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.44548

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.24023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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_SUBSTANCE_ID>
7887298

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
SMID

> <PUBCHEM_EXT_DATASOURCE_REGID>
EIC

> <PUBCHEM_SUBSTANCE_SYNONYM>
9,12-LINOLEIC ACID
EIC
LINOLEIC ACID

> <PUBCHEM_XREF_EXT_ID>
EIC

> <PUBCHEM_NCBI_MMDB_ID>
18182

> <PUBCHEM_EXT_DATASOURCE_URL>
http://smid.blueprint.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://smid.blueprint.org/SMInfo.php?hetname=EIC

> <PUBCHEM_CID_ASSOCIATIONS>
5280450  1

$$$$