16061058
  -OEChem-04262400472D

 51 50  0     1  0  0  0  0  0999 V2000
   10.3312    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 37  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 12  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  2  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  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>
16061058

> <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAIAAAAgAAAICAFAAAgBEBIAAQAAQAAEgAAJAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-2-hydroxyoctadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,9Z,12Z,15Z)-2-oxidanyloctadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JQXGCBKGIBTCHY-KITAFTRQSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
294.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](C(=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>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  6

$$$$