5365703
 OpenBabel05082101102D

 46 46  0  0  0  0  0  0  0  0999 V2000
    6.8671    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    0.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -1.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -1.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417   -0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -0.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -2.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020    0.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957    1.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5710    1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365703

>  <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAIACAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8Z)-1-oxacycloheptadec-8-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8Z)-1-oxacycloheptadec-8-en-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>Z</I>)-1-oxacycloheptadec-8-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(8Z)-1-oxacycloheptadec-8-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8Z)-1-oxacycloheptadec-8-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8Z)-1-oxacycloheptadec-8-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/h2,4H,1,3,5-15H2/b4-2-

>  <PUBCHEM_IUPAC_INCHIKEY>
NVIPUOMWGQAOIT-RQOWECAXSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
252.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCOC(=O)CCCCCC=CCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCOC(=O)CCCCC/C=C\CCC1

>  <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

$$$$
