85755
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    3.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  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 13  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85755

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADUSAgAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEgAAIAAOAwEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-methoxy-1-methyl-ethyl)-1-methyl-cyclohexene

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methoxypropan-2-yl)-1-methylcyclohexene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-methoxypropan-2-yl)-1-methylcyclohexene

>  <PUBCHEM_IUPAC_NAME>
4-(2-methoxypropan-2-yl)-1-methylcyclohexene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methoxypropan-2-yl)-1-methyl-cyclohexene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-methoxy-1-methyl-ethyl)-1-methyl-cyclohexene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5,10H,6-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YWJHQHJWHJRTAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
168.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)C(C)(C)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(CC1)C(C)(C)OC

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.151415

>  <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>
2  3  3

$$$$
