5283170
  -OEChem-05102423022D

 56 55  0     1  0  0  0  0  0999 V2000
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   12.0632    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350    0.5950    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
   11.1972    4.0950    0.0000 C   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
    3.1909   -3.9876    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
    4.4810   -3.3224    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
    3.6150   -1.8224    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
    4.0569   -5.4876    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
    8.8546    1.9873    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
   10.9417    2.7027    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
    4.8250   -5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4450   -4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    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
    5.1350   -0.0250    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
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    6.0010   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
 14  1  1  1  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
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  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
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  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 34  1  0  0  0  0
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 17 47  1  0  0  0  0
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 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
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 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 23  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5283170

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8R,9E,11Z,14Z)-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+/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQUFCXFFOZDXLA-GTYUHVKWSA-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@@H](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>
14  1  5

$$$$