9548877
  -OEChem-05142403482D

 54 53  0     1  0  0  0  0  0999 V2000
    7.1962    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4400    0.0000 O   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
   10.6603    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2583    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.6300    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 53  1  0  0  0  0
  3 19  1  0  0  0  0
  3 54  1  0  0  0  0
  4 19  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 19  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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>
9548877

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAUAAEgAAIgAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid

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

> <PUBCHEM_IUPAC_NAME>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9S,10E,12Z)-9-(dioxidanyl)octadeca-10,12-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGUNZIWGNMQSBM-UINYOVNOSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
312.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C=C\[C@H](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>
11  1  6

$$$$