9548886
  -OEChem-05211307172D

 56 55  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    3.0600    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
    2.8660    3.0600    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
    2.0000    4.5600    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
    2.0000    5.5600    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
    7.1962    1.5600    0.0000 C   0  0  2  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
    9.7942   -2.9400    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
    4.5981    1.0600    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
    6.3301    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
    8.9282    1.5600    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
    5.4641    1.5600    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
   10.6603   -0.4400    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
    2.2554    3.1677    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
    3.4766    3.9523    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
    4.3426    2.4523    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
    1.3894    4.6677    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
    2.6200    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
    1.3800    5.5600    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
    6.6592    1.8700    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
    8.4607    0.5851    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
   10.4048   -2.8323    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
    9.1836   -2.0477    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
    8.7162   -2.8574    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
    6.3301    0.4400    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
    9.5822   -0.5226    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
   11.1972   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1800    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
   11.1972   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6800    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
  1  2  1  0  0  0  0
 11  1  1  6  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  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 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 16 24  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  2  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAUAAEwAAIgAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11R,12E,14Z)-11-hydroperoxyeicosa-5,8,12,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11R,12E,14Z)-11-(dioxidanyl)icosa-5,8,12,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11R,12E,14Z)-11-hydroperoxyeicosa-5,8,12,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PCGWZQXAGFGRTQ-WXMXURGXSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
336.23006

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.46568

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.23006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  1  6

$$$$