44715414
  -OEChem-05122423202D

 54 53  0     1  0  0  0  0  0999 V2000
    8.9282    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2583    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2 12  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44715414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQAAUAAEwAAJkAOIwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,7E)-9,10-dihydroxyoctadeca-5,7-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,7E)-9,10-dihydroxyoctadeca-5,7-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,7<I>E</I>)-9,10-dihydroxyoctadeca-5,7-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,7E)-9,10-dihydroxyoctadeca-5,7-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,7E)-9,10-bis(oxidanyl)octadeca-5,7-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,7E)-9,10-dihydroxyoctadeca-5,7-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/b8-6-,14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
PYPUTEDRWCPNSK-ZJHFMPGASA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
312.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(C(/C=C/C=C\CCCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
9  1  3
12  2  3

$$$$