6442739
  -OEChem-04162404532D

 55 54  0     1  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    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 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
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  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 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
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 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  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
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 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442739

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-16-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,14Z)-16-oxidanylicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-

> <PUBCHEM_IUPAC_INCHIKEY>
JEKNPVYFNMZRJG-UFINWASNSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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>
4

> <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

$$$$