164422
 OpenBabel05082101102D

 44 44  0  0  1  0  0  0  0  0999 V2000
    5.1350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  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
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
164422

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
195

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAEAAADAAGAwOAPgAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-tert-butylcyclohexoxy)butan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2-tert-butylcyclohexyl)oxy-2-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-<I>tert</I>-butylcyclohexyl)oxybutan-2-ol

>  <PUBCHEM_IUPAC_NAME>
1-(2-tert-butylcyclohexyl)oxybutan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-tert-butylcyclohexyl)oxybutan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-tert-butylcyclohexoxy)butan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GQBVHGLNSHPKPG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
228.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(COC1CCCCC1C(C)(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(COC1CCCCC1C(C)(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
5  1  3
14  2  3
3  4  3

$$$$
