8298
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 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
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8298

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
118

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwFAPAAAAAAAAAAAAAAYAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3,5-trimethylcyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
3,3,5-trimethyl-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,3,5-trimethylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
3,3,5-trimethylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3,5-trimethylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,5-trimethylcyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BRRVXFOKWJKTGG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
142.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CC(C1)(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(CC(C1)(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
6  1  3
4  10  3

$$$$
