57370015
  -OEChem-05082421342D

 53 53  0     1  0  0  0  0  0999 V2000
   17.7594   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2594    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1254    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6978   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8210   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5239    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7269    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6814   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5284   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3014    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    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 53  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4 24  1  0  0  0  0
  5  7  1  1  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 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  3  0  0  0
  9 33  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  2  3  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  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 23  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  3  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  3  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57370015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
16-[(2S,3R)-3-ethyl-2-oxiranyl]hexadeca-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
16-[(2<I>S</I>,3<I>R</I>)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/t18-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GPQVVJQEBXAKBJ-MOPGFXCFSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1[C@@H](O1)CC=CCC=CCC=CCC=CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  1
18  21  1
20  22  1
4  6  5
5  7  5
9  10  1

$$$$