26068
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.0000    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
    3.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  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 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 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
 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>
26068

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAPgAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butylcyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-tert-butylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butylcyclohexanol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
DLTWBMHADAJAAZ-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(C)(C)C1CCCCC1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CCCCC1O

>  <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>
4  1  3
2  3  3

$$$$
