22476645
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    5.0981    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 28  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22476645

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
142

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAOAAAAAAAAAAAAAAYAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isobutyl-1-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-(2-methylpropyl)-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-3-(2-methylpropyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
1-methyl-3-(2-methylpropyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-3-(2-methylpropyl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isobutyl-1-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O/c1-9(2)7-10-5-4-6-11(3,12)8-10/h9-10,12H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PMKDAPPYGOWKLX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
170.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1CCCC(C1)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1CCCC(C1)(C)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>
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>
3  1  3
2  8  3

$$$$
