5280741
  -OEChem-04262404562D

 59 58  0     1  0  0  0  0  0999 V2000
   10.6603    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    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  2  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  3  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
   14.1244   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    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
   14.9904   -1.7500    0.0000 C   0  0  0  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
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    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
   14.9904   -2.7500    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
    5.4641    1.7500    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
   11.1972    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.9400    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
   14.7349   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6300    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
   14.3704   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6104   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.0600    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
    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
    9.2573   -0.0600    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
    6.6592    3.0600    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
  6  1  1  1  0  0  0
  1 50  1  0  0  0  0
  2  7  1  0  0  0  0
  2 54  1  0  0  0  0
  3 16  1  0  0  0  0
  3 58  1  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQAAUAAEwAAJEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,9E,12S,14Z)-8,11,12-trihydroxyeicosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,9<I>E</I>,12<I>S</I>,14<I>Z</I>)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,9E,12S,14Z)-8,11,12-tris(oxidanyl)icosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,9E,12S,14Z)-8,11,12-trihydroxyeicosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPLPEZUSILBTGP-UIKNIFMXSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
354.24062418

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C[C@@H](C(/C=C/C(C/C=C\CCCC(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.24062418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6  1  5
7  2  3
16  3  3

$$$$