9548885
  -OEChem-06191311052D

 56 55  0     1  0  0  0  0  0999 V2000
    6.8671   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  1  1  6  0  0  0
  2 55  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 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  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 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  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 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548885

> <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,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10E,12R,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,10E,12R,14Z)-12-(dioxidanyl)icosa-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10E,12R,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
336.23006

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.46568

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.23006

> <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>
12  1  6

$$$$