6365152
 OpenBabel05082101102D

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.4641    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365152

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
218

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAACIAKBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8E)-cyclohexadec-8-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8E)-1-cyclohexadec-8-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>E</I>)-cyclohexadec-8-en-1-one

>  <PUBCHEM_IUPAC_NAME>
(8E)-cyclohexadec-8-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8E)-cyclohexadec-8-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8E)-cyclohexadec-8-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h1-2H,3-15H2/b2-1+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZGEHHVDYDNXYMW-OWOJBTEDSA-N

>  <PUBCHEM_XLOGP3_AA>
5.6

>  <PUBCHEM_EXACT_MASS>
236.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.39

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC/C=C/CCCCCCC(=O)CCC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.214016

>  <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

$$$$
