54396825
  -OEChem-05142415502D

 47 47  0     1  0  0  0  0  0999 V2000
    7.3671   -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
    6.8671    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671    0.2500    0.0000 C   0  0  3  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
    8.7331    0.7500    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
    9.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    0.2500    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
   12.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    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
   16.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055   -0.1884    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
    8.7331    1.3700    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
    9.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5957    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    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
   12.6647   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3278    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1938   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2628    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2173   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0643   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8373    0.7869    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 18  1  0  0  0  0
  2 47  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  3  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54396825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgABBIAIQACUAAEwAAIIAOI7KzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-dec-1-enyloxiran-2-yl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-dec-1-enyl-2-oxiranyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-dec-1-enyloxiran-2-yl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(3-dec-1-enyloxiran-2-yl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-dec-1-enyloxiran-2-yl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-dec-1-enyloxiran-2-yl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-11-14-15(19-14)12-10-13-16(17)18/h9,11,14-15H,2-8,10,12-13H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
VKORIHDSUPHCNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
268.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
268.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CC1C(O1)CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CC1C(O1)CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4  6  3
5  7  3
7  9  1

$$$$