9548878
  -OEChem-05072402012D

 56 55  0     1  0  0  0  0  0999 V2000
    6.0010   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191   -4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -5.4050    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 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 20  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548878

> <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,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,7E,9S,11Z,14Z)-9-hydroperoxyeicosa-5,7,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,7<I>E</I>,9<I>S</I>,11<I>Z</I>,14<I>Z</I>)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,7E,9S,11Z,14Z)-9-(dioxidanyl)icosa-5,7,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,7E,9S,11Z,14Z)-9-hydroperoxyeicosa-5,7,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LIYCOTUUWOESJK-VBLHFSPLSA-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=CCC(C=CC=CCCCC(=O)O)OO

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

$$$$