5355293
 OpenBabel05082101102D

 46 46  0  0  0  0  0  0  0  0999 V2000
    8.5401    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    2.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -1.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    0.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1052   -1.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287    0.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4417   -0.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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
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  5  8  1  0  0  0  0
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  5 24  1  0  0  0  0
  6 11  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
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 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>
5355293

>  <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>
(10Z)-1-oxacycloheptadec-10-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(10Z)-1-oxacycloheptadec-10-en-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>Z</I>)-1-oxacycloheptadec-10-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(10Z)-1-oxacycloheptadec-10-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10Z)-1-oxacycloheptadec-10-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10Z)-1-oxacycloheptadec-10-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/h1,3H,2,4-15H2/b3-1-

>  <PUBCHEM_IUPAC_INCHIKEY>
QILMAYXCYBTEDM-IWQZZHSRSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
252.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC=CCCCCCCOC(=O)CCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC/C=C\CCCCCCOC(=O)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

$$$$
