9856149
 OpenBabel05082101102D

 43 43  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    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    2.0600    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
    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
    5.4641    2.0600    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
    6.3301    1.5600    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
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    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
    7.1962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.5349    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
    4.1996    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0850    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
    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
    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
    6.9407    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -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
    7.4082   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  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  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  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 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9856149

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
221

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAIACAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(12E)-1-oxacyclohexadec-12-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(12E)-1-oxacyclohexadec-12-en-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>E</I>)-1-oxacyclohexadec-12-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(12E)-1-oxacyclohexadec-12-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12E)-1-oxacyclohexadec-12-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12E)-1-oxacyclohexadec-12-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h6,8H,1-5,7,9-14H2/b8-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZYXGECMFJMLZNA-SOFGYWHQSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
238.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCC=CCCCOC(=O)CCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC/C=C/CCCOC(=O)CCCC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
