109418
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    4.5981    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
M  END
>  <PUBCHEM_COMPOUND_CID>
109418

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,4-dimethylcyclohexyl)methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2,4-dimethylcyclohexyl)methanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2,4-dimethylcyclohexyl)methanol

>  <PUBCHEM_IUPAC_NAME>
(2,4-dimethylcyclohexyl)methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,4-dimethylcyclohexyl)methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,4-dimethylcyclohexyl)methanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O/c1-7-3-4-9(6-10)8(2)5-7/h7-10H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DGEPZINOUXMMAS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
142.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(C1)C)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C(C1)C)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2  9  3
3  8  3
4  10  3

$$$$
