13462126
  -OEChem-04232415532D

 56 55  0     1  0  0  0  0  0999 V2000
   12.3923   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    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
    5.4641    0.3100    0.0000 C   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
   15.8564    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    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
   12.3923    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 55  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 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 18  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  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 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  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>
13462126

> <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>
(5E,9E,11E,14E)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5E,9E,11E,14E)-8-hydroperoxyeicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>,9<I>E</I>,11<I>E</I>,14<I>E</I>)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5E,9E,11E,14E)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E,9E,11E,14E)-8-(dioxidanyl)icosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E,9E,11E,14E)-8-hydroperoxyeicosa-5,9,11,14-tetraenoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
QQUFCXFFOZDXLA-MWVQPJOYSA-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=CC=CC(CC=CCCCC(=O)O)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C/C=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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  13  3

$$$$