65428
 OpenBabel05082101102D

 39 40  0  0  1  0  0  0  0  0999 V2000
    4.5878   -0.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.7110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5878    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    1.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -1.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    0.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    0.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -1.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    0.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  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  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 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65428

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
261

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAAAAAAAGgAACAAADlSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAACQAAEAAADAAGA4PQPgAAAAAAAAAAAAAYAADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

>  <PUBCHEM_IUPAC_NAME>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LJOISVFAMDWVFA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
212.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(O1)C(CCCC2(C)O)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2(O1)C(CCCC2(C)O)(C)C

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
11  15  3
5  2  3
3  6  3

$$$$
