5316080
  -OEChem-05062404042D

 53 53  0     1  0  0  0  0  0999 V2000
    6.8301   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685   -2.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -2.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1928   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1278   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9248   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   -1.5600    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 20  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4 22  1  0  0  0  0
  5  7  1  1  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(2R,3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]octanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(2<I>R</I>,3<I>S</I>)-3-[(<I>Z</I>)-oct-2-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_NAME>
8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FBUKMFOXMZRGRB-SQGUUQMOSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
296.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)CCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C[C@H]1[C@H](O1)CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  5
5  7  5

$$$$