163546
 OpenBabel05082101102D

 31 33  0  0  1  0  0  0  0  0999 V2000
    3.5698   -1.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.0892    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7915    0.6812    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0503    1.6471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0768    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -1.7234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1510   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    1.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    2.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -0.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844   -0.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    0.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -0.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -2.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -3.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -2.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163546

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
206

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAA0QAAAAAAAAAAAAAAAGgAAAAAADwCwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiAAAFAAAEAAGAwPAPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylspiro[1,3-dioxane-5,2'-norbornane]

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylspiro[1,3-dioxane-5,2'-bicyclo[2.2.1]heptane]

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylspiro[1,3-dioxane-5,2&apos;-bicyclo[2.2.1]heptane]

>  <PUBCHEM_IUPAC_NAME>
2-methylspiro[1,3-dioxane-5,2'-bicyclo[2.2.1]heptane]

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylspiro[1,3-dioxane-5,2'-bicyclo[2.2.1]heptane]

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylspiro[1,3-dioxane-5,2'-norbornane]

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-8-12-6-11(7-13-8)5-9-2-3-10(11)4-9/h8-10H,2-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HSNHBDAGWWAPOE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1OCC2(CC3CCC2C3)CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1OCC2(CC3CCC2C3)CO1

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4  8  3
5  9  3

$$$$
