75208
 OpenBabel05082101102D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.5878   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.8660    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
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678   -1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554   -0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75208

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSggAICCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAwNAPgAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-tert-butyl-1,4-dioxaspiro[4.5]decane

>  <PUBCHEM_IUPAC_CAS_NAME>
8-tert-butyl-1,4-dioxaspiro[4.5]decane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8-<I>tert</I>-butyl-1,4-dioxaspiro[4.5]decane

>  <PUBCHEM_IUPAC_NAME>
8-tert-butyl-1,4-dioxaspiro[4.5]decane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-tert-butyl-1,4-dioxaspiro[4.5]decane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-tert-butyl-1,4-dioxaspiro[4.5]decane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-11(2,3)10-4-6-12(7-5-10)13-8-9-14-12/h10H,4-9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SCKWSYISXZVCQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1CCC2(CC1)OCCO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CCC2(CC1)OCCO2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
