69852
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8660   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69852

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADgCwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAiAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-5,5-dimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-5,5-dimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-5,5-dimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-5,5-dimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-5,5-dimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-5,5-dimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O2/c1-4-7-9-5-8(2,3)6-10-7/h7H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QSHOOPIYPOINNH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
144.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1OCC(CO1)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1OCC(CO1)(C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
