125736
  -OEChem-04252402042D

 59 58  0     1  0  0  0  0  0999 V2000
   12.9292    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0632   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7953   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  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  3  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  3  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  3  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>
125736

> <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>
8,11,12-trihydroxyicosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8,11,12-trihydroxyeicosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8,11,12-trihydroxyicosa-5,9,14-trienoic acid

> <PUBCHEM_IUPAC_NAME>
8,11,12-trihydroxyicosa-5,9,14-trienoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
WPLPEZUSILBTGP-UHFFFAOYSA-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>
CCCCCC=CCC(C(C=CC(CC=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>
6  1  3
12  14  1
15  17  1
7  2  3
21  23  1
16  3  3

$$$$