14434313
 OpenBabel05082101102D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  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 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14434313

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-cyclohexyl-2-methyl-butan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-cyclohexyl-2-methyl-2-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-cyclohexyl-2-methylbutan-2-ol

>  <PUBCHEM_IUPAC_NAME>
4-cyclohexyl-2-methylbutan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-cyclohexyl-2-methyl-butan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-cyclohexyl-2-methyl-butan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KZZASWGRLOTITL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
170.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CCC1CCCCC1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CCC1CCCCC1)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
