21158474
  -OEChem-05042412212D

 55 54  0     1  0  0  0  0  0999 V2000
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  1  1  1  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  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 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
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21158474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAACIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAEAAEwAAIgAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10E,12S,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,10<I>E</I>,12<I>S</I>,14<I>Z</I>)-12-hydroperoxyicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,10E,12S,14Z)-12-(dioxidanyl)icosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10E,12S,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZIOZYRSDNLNNNJ-LQWMCKPYSA-M

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
335.22223447

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31O4-

> <PUBCHEM_MOLECULAR_WEIGHT>
335.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC(C=CC=CCC=CCCCC(=O)[O-])OO

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.22223447

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
12  1  5

$$$$