54493414
  -OEChem-05102421192D

 58 57  0     1  0  0  0  0  0999 V2000
    9.7942   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 O   0  0  0  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
   15.8564    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.3100    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
   13.2583    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.3100    0.0000 C   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    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    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
   11.5263    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8100    0.0000 C   0  0  3  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
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3100    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
   14.5919    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 57  1  0  0  0  0
  3 19  2  0  0  0  0
  4 58  1  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 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  2  3  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 20 23  2  3  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  2  3  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54493414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAUAAEwAAIgAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-hydroperoxyicosa-8,12,14-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
11-hydroperoxyeicosa-8,12,14-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
11-hydroperoxyicosa-8,12,14-trienoic acid

> <PUBCHEM_IUPAC_NAME>
11-hydroperoxyicosa-8,12,14-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-(dioxidanyl)icosa-8,12,14-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-hydroperoxyeicosa-8,12,14-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h7,10-11,13-14,16,19,23H,2-6,8-9,12,15,17-18H2,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XXJNUAYGKYFCTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
338.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.5

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.24570956

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  1
18  14  3
20  23  1
22  24  1

$$$$