183135
  -OEChem-05032420482D

 55 54  0     1  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  3  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  3  0  0  0
 15 45  1  0  0  0  0
 16 20  2  3  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  3  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
183135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEgAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
18-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
18-hydroxyeicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
18-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
18-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
18-oxidanylicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
18-hydroxyeicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PPCHNRUZQWLEMF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  1  3
15  18  1
16  20  1
21  22  1
9  10  1

$$$$