5282864
  -OEChem-05302104262D

 52 51  0     1  0  0  0  0  0999 V2000
    8.9282   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  2  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 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 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>
5282864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAUAAEgAAIgAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10E,12E,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(10E,12E,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>E</I>,12<I>E</I>,15<I>Z</I>)-9-hydroperoxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(10E,12E,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10E,12E,15Z)-9-(dioxidanyl)octadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10E,12E,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6+,14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
RWKJTIHNYSIIHW-UNAQAUQESA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
310.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C/C=C/C(CCCCCCCC(=O)O)OO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  9  3

$$$$
