73866844
  -OEChem-05302104322D

 53 52  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
    5.1350    0.0000    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
    4.2690    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
    3.4030    0.0000    0.0000 C   0  0  3  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
    3.4030   -1.0000    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
    2.5369   -1.5000    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
   10.3312    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
   12.0632   -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
   14.6613    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
   16.3933    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
   18.1254    0.5000    0.0000 C   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
    6.3996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9749    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
    6.4685   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4749    0.0000 H   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
    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
    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
    8.2006   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -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
    2.0000    0.1900    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
   10.3312   -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
   12.0632   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.1200    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
   14.6613    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.6200    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  8  1  0  0  0  0
  1 42  1  0  0  0  0
  2 23  1  0  0  0  0
  2 53  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
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  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
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  3  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  3  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  3  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  3  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  3  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73866844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAAAAEgIFAIAAQAAUAAEgAAIkYOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
18-hydroxyicosa-2,4,6,8,10-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
18-hydroxyeicosa-2,4,6,8,10-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
18-hydroxyicosa-2,4,6,8,10-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
18-hydroxyicosa-2,4,6,8,10-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
18-oxidanylicosa-2,4,6,8,10-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
18-hydroxyeicosa-2,4,6,8,10-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h3-6,8,10,12,14,16,18-19,21H,2,7,9,11,13,15,17H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IVVBLUGHDNNLFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCCCCCC=CC=CC=CC=CC=CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCCCCCC=CC=CC=CC=CC=CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <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>
5

> <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
15  16  1
17  18  1
19  20  1
21  22  1

$$$$
