6651
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.6200   -2.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.2780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1200   -1.7220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9860   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -0.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -1.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -3.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    1.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.5880    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  5  1  0  0  0  0
  3  6  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  8  1  0  0  0  0
  4 10  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 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>
6651

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGA4PQOgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-hydroxy-1-methyl-ethyl)-1-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-hydroxypropan-2-yl)-1-methyl-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-(2-oxidanylpropan-2-yl)cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-hydroxy-1-methyl-ethyl)-1-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RBNWAMSGVWEHFP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(CC1)C(C)(C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC(CC1)C(C)(C)O)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>
0

>  <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

$$$$
