162184
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.5878    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    1.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5388   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418    1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -0.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554   -0.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    1.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630    1.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  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
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162184

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
241

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol

>  <PUBCHEM_IUPAC_NAME>
(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZBJCYZPANVLBRK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
228.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C2(C1)OCC(O2)CO)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C2(C1)OCC(O2)CO)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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  16  3
4  6  3
5  10  3
8  13  3

$$$$
