3591866
 OpenBabel05082101102D

 46 46  0  0  0  0  0  0  0  0999 V2000
    4.7095   -2.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1453   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5427   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0923    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7304    0.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    2.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020   -0.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    0.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    2.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  5  7  1  0  0  0  0
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  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
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  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
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  8 30  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
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 15 43  1  0  0  0  0
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 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>
3591866

>  <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>
1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_NAME>
1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxacycloheptadec-7-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
HMWPDRYGIBLSHB-UHFFFAOYSA-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>
C1CCCCC=CCCCCC(=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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
15  17  1

$$$$
