97842
 OpenBabel05082101102D

 30 31  0  0  1  0  0  0  0  0999 V2000
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  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 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97842

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiAAAFAAAEAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-1,5-dioxaspiro[5.5]undecane

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-1,5-dioxaspiro[5.5]undecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-1,5-dioxaspiro[5.5]undecane

>  <PUBCHEM_IUPAC_NAME>
4-methyl-1,5-dioxaspiro[5.5]undecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-1,5-dioxaspiro[5.5]undecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-1,5-dioxaspiro[5.5]undecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-9-5-8-11-10(12-9)6-3-2-4-7-10/h9H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AUXQNFDMCKINEC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCOC2(O1)CCCCC2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCOC2(O1)CCCCC2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
9  12  3

$$$$
