5869600
 OpenBabel05082101102D

 46 46  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    0.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089    0.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -1.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    0.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349   -0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060   -2.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963   -1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    2.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -0.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5869600

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAIACAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(7E)-1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(7E)-1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>E</I>)-1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(7E)-1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7E)-1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7E)-1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2/b6-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
HMWPDRYGIBLSHB-GQCTYLIASA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
252.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCC=CCCCCC(=O)OCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC/C=C/CCCCC(=O)OCCCC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
