56847416
  -OEChem-04252401372D

 54 54  0     1  0  0  0  0  0999 V2000
    7.3671   -6.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8770    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
    7.8671   -5.3770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -5.3770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7331   -4.8770    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
    9.5991   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3770    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
    3.4030    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.3770    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
    2.5369    1.1230    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   -0.8770    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    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055   -5.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287   -5.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891   -5.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360   -5.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -4.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6870    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
    4.0135    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
    3.4030   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0670    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
    2.0000    0.8130    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
    4.8059   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5670    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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 53  1  0  0  0  0
  3 24  1  0  0  0  0
  3 54  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
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  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
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56847416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQACUAAEwAAIkAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,9Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-8-hydroxy-hexadeca-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,9Z,11Z,14Z)-16-(3-ethyl-2-oxiranyl)-8-hydroxyhexadeca-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,9<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-16-(3-ethyloxiran-2-yl)-8-hydroxyhexadeca-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,9Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-8-hydroxyhexadeca-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,9Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-8-oxidanyl-hexadeca-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,9Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)-8-hydroxy-hexadeca-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-18-19(24-18)15-11-6-4-3-5-9-13-17(21)14-10-7-8-12-16-20(22)23/h3,5-7,9-11,13,17-19,21H,2,4,8,12,14-16H2,1H3,(H,22,23)/b5-3-,10-7-,11-6-,13-9-

> <PUBCHEM_IUPAC_INCHIKEY>
DZGVVHMUPFWORI-DSCSSMBGSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

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

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

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
17  2  3
5  7  3
6  8  3

$$$$