133840
  -OEChem-04192400192D

 59 58  0     1  0  0  0  0  0999 V2000
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    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
    6.3301    0.2500    0.0000 C   0  0  3  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
    8.9282   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    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
   15.8564   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.2500    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
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 45  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 11  1  0  0  0  0
  3 47  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
  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 13  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
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  3  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  3  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  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  3  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>
133840

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQAAUAAEwAAJEAOIwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
11,12,15-trihydroxyeicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_NAME>
11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11,12,15-tris(oxidanyl)icosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11,12,15-trihydroxyeicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PRMWQIVYOYCJQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
354.24062418

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C=CC(C(CC=CCC=CCCCC(=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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
13  14  1
17  18  1
10  2  3
22  23  1
11  3  3

$$$$