10041593
  -OEChem-05302104292D

 53 52  0     1  0  0  0  0  0999 V2000
    6.0010    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 46  1  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  0  0  0  0
  9 33  1  0  0  0  0
 10 15  2  0  0  0  0
 10 34  1  0  0  0  0
 11 16  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10041593

> <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10E,14Z,17Z)-12-hydroxyeicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,10<I>E</I>,14<I>Z</I>,17<I>Z</I>)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,10E,14Z,17Z)-12-oxidanylicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10E,14Z,17Z)-12-hydroxyeicosa-5,8,10,14,17-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
MCRJLMXYVFDXLS-QGQBRVLBSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=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>
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>
6  1  3

$$$$
