5905098
 OpenBabel05082101102D

 31 32  0  0  1  0  0  0  0  0999 V2000
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5600    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 16  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  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 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5905098

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
207

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAAAAAADBSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgYJCKAMRCiMAAlgAAMqAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-[(E)-styryl]-1,3-dioxane

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-[(<I>E</I>)-2-phenylethenyl]-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-[(E)-styryl]-1,3-dioxane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O2/c1-11-9-10-14-13(15-11)8-7-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/b8-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
LSEPTNAIKXLPFK-BQYQJAHWSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
204.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCOC(O1)C=CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCOC(O1)/C=C/C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.11503

>  <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>
1

>  <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
3  7  3
6  8  3

$$$$
