556998
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.6550    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  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
556998

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADVSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAFAAAAAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-hydroxy-1-methyl-ethyl)-5-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-hydroxypropan-2-yl)-5-methyl-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-(2-oxidanylpropan-2-yl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-hydroxy-1-methyl-ethyl)-5-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LMXFTMYMHGYJEI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

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

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

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
4  1  3
3  9  3
6  10  3

$$$$
