10268091
  -OEChem-05052419482D

 57 56  0     1  0  0  0  0  0999 V2000
    7.1962   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 42  1  0  0  0  0
  2 23  1  0  0  0  0
  2 57  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  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  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 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 41  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  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 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10268091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEwAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11R,14Z)-11-hydroxyicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11R,14Z)-11-hydroxyeicosa-5,8,14-trienoic acid

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

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11R,14Z)-11-hydroxyicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11R,14Z)-11-oxidanylicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11R,14Z)-11-hydroxyeicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,14,19,21H,2-5,8,12-13,15-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QNGDZYKYRRGFEI-DLAFQDQSSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
322.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
322.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCCC(CC=CCC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CC[C@H](C/C=C\C/C=C\CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
5  1  6

$$$$