19900870
  -OEChem-05302104302D

 53 52  0     1  0  0  0  0  0999 V2000
    9.7942   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    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
    4.5981    0.0950    0.0000 C   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
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 45  1  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  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 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  2  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19900870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAAAAEgIFAIAAQAAUAAEgAAIkYOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-9-hydroxyoctadeca-2,4-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-9-hydroxyoctadeca-2,4-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>)-9-hydroxyoctadeca-2,4-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(2E,4E)-9-hydroxyoctadeca-2,4-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-9-oxidanyloctadeca-2,4-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-9-hydroxyoctadeca-2,4-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h7,10,13,16-17,19H,2-6,8-9,11-12,14-15H2,1H3,(H,20,21)/b10-7+,16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
CUHJQOVOXFVMSQ-NJKRNUQASA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
296.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(CCCC=CC=CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(CCC/C=C/C=C/C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
7  1  3

$$$$
