5280893
  -OEChem-04252422562D

 56 55  0     1  0  0  0  0  0999 V2000
    6.3301    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.2150    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  1  0  0  0
  2 54  1  0  0  0  0
  3 24  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  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 24  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  2  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280893

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAUAAEgAAIgAOIwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,13E,15S)-15-hydroperoxyeicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,13<I>E</I>,15<I>S</I>)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,13E,15S)-15-(dioxidanyl)icosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,13E,15S)-15-hydroperoxyeicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFWYTORDSFIVKP-VAEKSGALSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
336.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/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>
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>
8  1  5

$$$$