10447175
  -OEChem-05302104292D

 51 50  0     1  0  0  0  0  0999 V2000
    6.8671    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9292    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 13  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  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 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  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 14  2  0  0  0  0
 12 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10447175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEgAAIkAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>E</I>,12<I>Z</I>,15<I>Z</I>)-9-hydroxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10E,12Z,15Z)-9-oxidanyloctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
RIGGEAZDTKMXSI-CUHSZNQNSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
294.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CC=CC(CCCCCCCC(=O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <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>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
10  1  3

$$$$
