12844
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12844

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
166

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIzKDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-heptyltetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6-heptyl-2-oxanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-heptyloxan-2-one

>  <PUBCHEM_IUPAC_NAME>
6-heptyloxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-heptyloxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-heptyltetrahydropyran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QRPLZGZHJABGRS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1CCCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC1CCCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  4  3

$$$$
