5281026
  -OEChem-04252406342D

 54 53  0     1  0  0  0  0  0999 V2000
    7.1962    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
 17  1  1  1  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  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 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 21  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgABBIAAQAAUAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,11<I>S</I>,12<I>Z</I>)-11-hydroperoxyoctadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,11S,12Z)-11-(dioxidanyl)octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PLWDMWAXENHPLY-PDBSFCERSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
312.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC(C=CCCCCCCCC(=O)O)OO

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
17  1  5

$$$$