114233
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    3.7320    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 34  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114233

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAOgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-isopropylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(4-propan-2-ylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-propan-2-ylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_NAME>
1-(4-propan-2-ylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-propan-2-ylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-isopropylcyclohexyl)ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h8-12H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NEHPIUGJDUWSRR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
170.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC(CC1)C(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CCC(CC1)C(C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
9  1  3

$$$$
