53872160
  -OEChem-04242412342D

 49 48  0     1  0  0  0  0  0999 V2000
    6.3301   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2 48  1  0  0  0  0
  3 21  1  0  0  0  0
  3 49  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  3  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  3  0  0  0
 16 42  1  0  0  0  0
 17 20  2  3  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53872160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAUAAEgAAIgAOIwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
12-hydroperoxyheptadeca-5,8,10-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
12-hydroperoxyheptadeca-5,8,10-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
12-hydroperoxyheptadeca-5,8,10-trienoic acid

> <PUBCHEM_IUPAC_NAME>
12-hydroperoxyheptadeca-5,8,10-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
12-(dioxidanyl)heptadeca-5,8,10-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
12-hydroperoxyheptadeca-5,8,10-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O4/c1-2-3-10-13-16(21-20)14-11-8-6-4-5-7-9-12-15-17(18)19/h5-8,11,14,16,20H,2-4,9-10,12-13,15H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
HDXAVWKLEJQDAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
296.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC=CCC=CCCCC(=O)O)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C=CC=CCC=CCCCC(=O)O)OO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  12  1
16  19  1
17  20  1
8  6  3

$$$$