95266
 OpenBabel05082101102D

 36 37  0  0  1  0  0  0  0  0999 V2000
    3.8660   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    0.4930    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 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95266

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAAAAAADFSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgYICKAERCiIAAlwAEMiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
4,4,6-trimethyl-2-(phenylmethyl)-1,3-dioxane

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,6-trimethyl-2-(phenylmethyl)-1,3-dioxane

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-11-10-14(2,3)16-13(15-11)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KSEFBQCEGMTNPD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
220.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(OC(O1)CC2=CC=CC=C2)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(OC(O1)CC2=CC=CC=C2)(C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
5  10  3
6  9  3

$$$$
