112802
 OpenBabel05082101102D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.2009   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    1.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    1.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451   -1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686    0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -1.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -1.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    1.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    1.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -0.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112802

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAYAAAAAAAAGgAAAAAADESggAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-oxaspiro[4.7]dodecane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-oxaspiro[4.7]dodecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-oxaspiro[4.7]dodecane

>  <PUBCHEM_IUPAC_NAME>
1-oxaspiro[4.7]dodecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxaspiro[4.7]dodecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-oxaspiro[4.7]dodecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O/c1-2-4-7-11(8-5-3-1)9-6-10-12-11/h1-10H2

>  <PUBCHEM_IUPAC_INCHIKEY>
LDUJSEBWLVYVGC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
168.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC2(CCC1)CCCO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC2(CCC1)CCCO2

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
