53480479
  -OEChem-04192405182D

 55 55  0     1  0  0  0  0  0999 V2000
    8.5622   -3.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9282   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006   -3.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238   -3.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1278   -3.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9248   -3.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8598   -3.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6569   -3.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6804   -3.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3004   -2.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  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 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E,8Z)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5E,8Z)-10-[3-[(E)-oct-2-enyl]-2-oxiranyl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>,8<I>Z</I>)-10-[3-[(<I>E</I>)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(5E,8Z)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E,8Z)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E,8Z)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10-

> <PUBCHEM_IUPAC_INCHIKEY>
DXOYQVHGIODESM-IQCOFVSKSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/CC1C(O1)C/C=C\C/C=C/CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
4  6  3
5  7  3

$$$$