54461089
  -OEChem-05132404032D

 52 53  0     1  0  0  0  0  0999 V2000
    8.1962   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4904   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6244   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6962   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5622   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8301   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0263   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8923   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7583   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6244   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9607    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -1.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6928    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8957    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7617   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5588   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4248    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6278    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2908   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0273   -0.7430    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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 52  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 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  3  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 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  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 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54461089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEiQAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-[3-[4-(3-ethyl-2-oxiranyl)but-2-enyl]-2-oxiranyl]octanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_NAME>
8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O4/c1-2-14-15(21-14)11-8-9-12-17-16(22-17)10-6-4-3-5-7-13-18(19)20/h8-9,14-17H,2-7,10-13H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XBRHTOIICFHBEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
310.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(O1)CC=CCC2C(O2)CCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(O1)CC=CCC2C(O2)CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  1
5  7  3
6  10  3
8  12  3
9  13  3

$$$$