106787
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    4.3660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6340    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -1.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106787

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIzKCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-butyl-5-ethyl-tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-butyl-5-ethyl-2-oxanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-butyl-5-ethyloxan-2-one

>  <PUBCHEM_IUPAC_NAME>
5-butyl-5-ethyloxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-butyl-5-ethyl-oxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-butyl-5-ethyl-tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-3-5-7-11(4-2)8-6-10(12)13-9-11/h3-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BACWTVIXOCGZHC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1(CCC(=O)OC1)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1(CCC(=O)OC1)CC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  6  3

$$$$
