56847417
  -OEChem-04252422312D

 54 54  0     1  0  0  0  0  0999 V2000
    9.9651   -5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -4.6270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -4.6270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3312   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   -5.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0267   -5.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297   -3.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326   -3.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -3.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -3.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8872   -5.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   -4.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -4.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -3.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    3.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    2.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    3.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.4930    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 13  1  0  0  0  0
  2 40  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 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56847417

> <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,8Z,10Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxy-hexadeca-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10Z,14Z)-16-(3-ethyl-2-oxiranyl)-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,10<I>Z</I>,14<I>Z</I>)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,10Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,10Z,14Z)-16-(3-ethyloxiran-2-yl)-12-oxidanyl-hexadeca-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10Z,14Z)-16-(3-ethyloxiran-2-yl)-12-hydroxy-hexadeca-5,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-18-19(24-18)15-12-11-14-17(21)13-9-7-5-3-4-6-8-10-16-20(22)23/h4-7,9,11-13,17-19,21H,2-3,8,10,14-16H2,1H3,(H,22,23)/b6-4-,7-5-,12-11-,13-9-

> <PUBCHEM_IUPAC_INCHIKEY>
DETWGKSJNGPSDH-SDNSEJBGSA-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(C=CC=CCC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(O1)C/C=C\CC(/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>
13  2  3
5  7  3
6  8  3

$$$$