91338
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    2.8660   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0981    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  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  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91338

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3,3-dimethylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,3-dimethylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_NAME>
1-(3,3-dimethylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,3-dimethylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,3-dimethylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O/c1-8(11)9-5-4-6-10(2,3)7-9/h8-9,11H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BVUYQSFBRKUJNK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
156.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCCC(C1)(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCCC(C1)(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
8  1  3
3  6  3

$$$$
