5283016
  -OEChem-05082415412D

 54 54  0     1  0  0  0  0  0999 V2000
    9.4282   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7942    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.2583    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666   -0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898   -0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1928    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9248    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1278    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6569    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8598    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3889    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5919    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594   -0.2150    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 50  1  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAIQACUAAEwAAIMAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-[3-[(E)-3-hydroxyoct-1-enyl]-2-oxiranyl]octanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[3-[(<I>E</I>)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_NAME>
8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[3-[(E)-3-oxidanyloct-1-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+

> <PUBCHEM_IUPAC_INCHIKEY>
BWLQUNFALXKBSJ-BUHFOSPRSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
312.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(O1)CCCCCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(/C=C/C1C(O1)CCCCCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
13  2  3
5  7  3
6  9  3

$$$$