79409
 OpenBabel05082101102D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.1340    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.2690    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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  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 11  2  0  0  0  0
  9 12  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>
79409

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAAAAAADgSgmAIyCIAABACAAiBCAAACAAAgAAAIiAAACIgYJiKAMRiiMAAlwAEMqAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5,5-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5,5-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5,5-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME>
2,5,5-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5,5-trimethyl-2-phenyl-1,3-dioxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5,5-trimethyl-2-phenyl-1,3-dioxane

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

>  <PUBCHEM_IUPAC_INCHIKEY>
AALXTPRRKXUUOM-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>
CC1(COC(OC1)(C)C2=CC=CC=C2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(COC(OC1)(C)C2=CC=CC=C2)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>
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

>  <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$
