9927742
  -OEChem-05132408552D

 56 55  0     1  0  0  0  0  0999 V2000
    6.3301   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.1200    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
  3 56  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 20  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 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  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  END
> <PUBCHEM_COMPOUND_CID>
9927742

> <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,10Z,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10Z,12S,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoic acid

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

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,10Z,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10Z,12S,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoic acid

> <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)/b9-7-,11-8-,13-10-,17-14-/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZIOZYRSDNLNNNJ-ZNVSIUNVSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
336.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

> <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>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.23005950

> <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>
12  1  5

$$$$