116699
 OpenBabel05082101102D

 46 46  0  0  1  0  0  0  0  0999 V2000
    4.5981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    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
    6.6592   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
116699

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,2,6-trimethylcyclohexyl)-3-hexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

>  <PUBCHEM_IUPAC_NAME>
1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,2,6-trimethylcyclohexyl)hexan-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BVDMQAQCEBGIJR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
226.229666

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(CCC1C(CCCC1(C)C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(CCC1C(CCCC1(C)C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.229666

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
13  1  3
2  8  3
4  11  3

$$$$
