70698745
  -OEChem-05062408532D

 54 53  0     1  0  0  0  0  0999 V2000
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5000    0.0000 O   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
   10.3312    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  3  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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  3  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
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    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
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    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
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    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
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    5.3100    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 12  1  0  0  0  0
  2 53  1  0  0  0  0
  3 15  1  0  0  0  0
  3 54  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  2  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,9E,11Z,14Z,16E)-8,18-dihydroxyicosa-5,9,11,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,9E,11Z,14Z,16E)-8,18-dihydroxyeicosa-5,9,11,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,9<I>E</I>,11<I>Z</I>,14<I>Z</I>,16<I>E</I>)-8,18-dihydroxyicosa-5,9,11,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,9E,11Z,14Z,16E)-8,18-dihydroxyicosa-5,9,11,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,9E,11Z,14Z,16E)-8,18-bis(oxidanyl)icosa-5,9,11,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,9E,11Z,14Z,16E)-8,18-dihydroxyeicosa-5,9,11,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-18(21)14-10-6-4-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h4-8,10-12,14-15,18-19,21-22H,2-3,9,13,16-17H2,1H3,(H,23,24)/b6-4-,7-5-,12-8-,14-10+,15-11+

> <PUBCHEM_IUPAC_INCHIKEY>
XFYXZNAYFJZWSH-WHXLDRDUSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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>
8  1  3
12  2  3

$$$$