20739
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  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
M  END
>  <PUBCHEM_COMPOUND_CID>
20739

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwNAOgAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropylcyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-propan-2-yl-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-propan-2-ylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
4-propan-2-ylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-propan-2-ylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropylcyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DKKRDMLKVSKFMJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
142.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
