60060311
  -OEChem-05042407502D

 59 58  0     1  0  0  0  0  0999 V2000
    6.3301   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2  7  1  0  0  0  0
  2 43  1  0  0  0  0
  3  9  1  0  0  0  0
  3 45  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  9  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 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60060311

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQAAUAAFwAAJEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,14Z)-10,11,12-trihydroxyeicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,14<I>Z</I>)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,14Z)-10,11,12-tris(oxidanyl)icosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,14Z)-10,11,12-trihydroxyeicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-

> <PUBCHEM_IUPAC_INCHIKEY>
GOHNIXDAQODZKP-XXYBHDIJSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
354.24062418

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CC(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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
7  2  3
9  3  3

$$$$