10219851
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    5.1350    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  1  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   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    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
    6.8671   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  6  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  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
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10219851

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACAAAEAAADAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,2<I>S</I>,5<I>R</I>)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol

>  <PUBCHEM_IUPAC_NAME>
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]oxyethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
FVBGFZNFXUIHNC-GRYCIOLGSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(C1)OCCO)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@@H](C1)OCCO)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
4  1  5
3  9  6
6  10  5

$$$$
