56683284
  -OEChem-05112411382D

 59 59  0     1  0  0  0  0  0999 V2000
   15.4904    0.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9904    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1244    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    1.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4288    1.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2549    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4124    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0324    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7150    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 59  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 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56683284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEgAAIAAOIwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-16-(3-ethyl-2-oxiranyl)-5-hexadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h9,11,18-19H,2-8,10,12-17H2,1H3,(H,21,22)/b11-9-

> <PUBCHEM_IUPAC_INCHIKEY>
BWYPQUCKXCQJAA-LUAWRHEFSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
324.26644501

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O3

> <PUBCHEM_MOLECULAR_WEIGHT>
324.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(O1)CCCCCCCCCCC=CCCCC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.26644501

> <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>
1

> <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

$$$$