1254
  -OEChem-11232512582D

 31 31  0     1  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  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 12  1  0  0  0  0
  3  6  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
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-5-methyl-cyclohexanol

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-propan-2-yl-1-cyclohexanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-propan-2-ylcyclohexan-1-ol

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-propan-2-ylcyclohexan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-propan-2-yl-cyclohexan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-5-methyl-cyclohexanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NOOLISFMXDJSKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
156.151415257

> <PUBCHEM_MOLECULAR_FORMULA>
C10H20O

> <PUBCHEM_MOLECULAR_WEIGHT>
156.26

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.151415257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  12  3
3  13  3
5  16  3

$$$$
