108425
 OpenBabel05082101102D

 43 43  0  0  1  0  0  0  0  0999 V2000
    5.5981    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8100    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  6  1  0  0  0  0
  2 16  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  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108425

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-4-(2,2,6-trimethylcyclohexyl)-2-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-ol

>  <PUBCHEM_IUPAC_NAME>
3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-4-(2,2,6-trimethylcyclohexyl)butan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h10-13,15H,6-9H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HMENPFAAAQWASO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
212.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(C1CC(C)C(C)O)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCC(C1CC(C)C(C)O)(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
13  1  3
11  14  3
2  6  3
4  12  3

$$$$
