5320336
  -OEChem-06252205242D

 41 41  0     1  0  0  0  0  0999 V2000
    9.4282    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  3  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
   11.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    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
   13.3923    1.2500    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
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    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
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    0.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    0.8116    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
   10.3957    2.2250    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
   12.0588    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    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
   12.1278    2.2250    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
   13.7908    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6569    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8598    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3004    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6804    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  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 14  3  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABADIEKBSAAgAAAAgAAAIAAAAAEgAAAIAAAACAAAEAAAAAIGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-(3-heptyl-2-oxiranyl)-3-oct-1-en-4,6-diynone

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

> <PUBCHEM_IUPAC_NAME>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WIONCQLWGYLTME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
258.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1C(O1)CC#CC#CC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC1C(O1)CC#CC#CC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
29.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.161979940

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  5  3
4  7  3

$$$$
