11566
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  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 12  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
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11566

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
70.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwBAOAAAAAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylcyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
3-methylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylcyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HTSABYAWKQAHBT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
114.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCC(C1)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
5  1  3
2  8  3

$$$$
