6446027
  -OEChem-04282423422D

 51 50  0     0  0  0  0  0  0999 V2000
   13.2583   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  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 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6446027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgCIAKDSCAAAAAAgAAAICAEAAEgIABIAAQAAQAAEgAAIgYOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,11E)-13-oxooctadeca-9,11-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,11E)-13-oxooctadeca-9,11-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,11<I>E</I>)-13-oxooctadeca-9,11-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(9Z,11E)-13-oxooctadeca-9,11-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,11E)-13-oxidanylideneoctadeca-9,11-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,11E)-13-ketooctadeca-9,11-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+

> <PUBCHEM_IUPAC_INCHIKEY>
JHXAZBBVQSRKJR-BSZOFBHHSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
294.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)C=CC=CCCCCCCCC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.21949481

> <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

$$$$
