108424
 OpenBabel05082101102D

 43 43  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  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
    7.3671    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  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
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  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 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108424

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,2,6-trimethylcyclohexyl)pentan-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,2,6-trimethylcyclohexyl)-3-pentanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,2,6-trimethylcyclohexyl)pentan-3-ol

>  <PUBCHEM_IUPAC_NAME>
1-(2,2,6-trimethylcyclohexyl)pentan-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,2,6-trimethylcyclohexyl)pentan-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,2,6-trimethylcyclohexyl)pentan-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h11-13,15H,5-10H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KFDLIAUEUFWVDE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
212.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC1C(CCCC1(C)C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC1C(CCCC1(C)C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
13  1  3
2  8  3
4  11  3

$$$$
