56666390
  -OEChem-05092406222D

 57 57  0     1  0  0  0  0  0999 V2000
    9.0991   -6.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.3770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5991   -5.3770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607   -5.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375   -5.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0212   -5.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -5.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6412   -4.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -3.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -3.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -3.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    4.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    4.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.2430    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 57  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  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  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 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56666390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,14-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,14Z)-16-(3-ethyl-2-oxiranyl)hexadeca-5,14-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,14<I>Z</I>)-16-(3-ethyloxiran-2-yl)hexadeca-5,14-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,14-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,14-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,14-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h9,11-12,14,18-19H,2-8,10,13,15-17H2,1H3,(H,21,22)/b11-9-,14-12-

> <PUBCHEM_IUPAC_INCHIKEY>
CWJCMOOMELBSDW-YJKQCFOZSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
322.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
322.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(O1)CC=CCCCCCCCC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(O1)C/C=C\CCCCCCC/C=C\CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.25079494

> <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>
2

> <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

$$$$