107381
 OpenBabel05082101102D

 33 34  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.8360    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 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  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
 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>
107381

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAAAAAADFSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAACIgYJiKAMRiiMAAlwAEMqAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
IEZPIUQRQRWIFE-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)C)(C)C2=CC=CC=C2

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

>  <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>
3

>  <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  13  8
12  14  8
13  15  8
14  15  8
3  8  3
5  9  3
6  10  3
7  11  8
7  12  8

$$$$
