58774257
  -OEChem-05122408502D

 60 59  0     1  0  0  0  0  0999 V2000
    5.4641   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  1  1  6  0  0  0
  2 59  1  0  0  0  0
  3 26  1  0  0  0  0
  3 60  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58774257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgABBIAAQAAUAAEwAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,15<I>E</I>,17<I>R</I>,19<I>Z</I>)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10Z,15E,17R,19Z)-17-(dioxidanyl)docosa-4,7,10,15,19-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,12,14-16,19,21,25H,2,4,9-11,13,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,14-12-,15-3-,19-16+/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KSRMFSQMWCASKE-OPYBMGHUSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
362.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(C=CCCCC=CCC=CCC=CCCC(=O)O)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@H](/C=C/CCC/C=C\C/C=C\C/C=C\CCC(=O)O)OO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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>
8  1  6

$$$$