95632
 OpenBabel05082101102D

 33 34  0  0  1  0  0  0  0  0999 V2000
    3.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  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 18  1  0  0  0  0
  6 10  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
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95632

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
207

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAAAAAADFSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAACIgYJiKAMRiiMAAlwAEMqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4,6-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_CAS_NAME>
4,4,6-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,4,6-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME>
4,4,6-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,6-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4,6-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2/c1-10-9-13(2,3)15-12(14-10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OHAGICGDFQGNHT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
206.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(OC(O1)C2=CC=CC=C2)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(OC(O1)C2=CC=CC=C2)(C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
5  9  3
6  10  3

$$$$
