3015339
 OpenBabel05082101102D

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000   -1.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  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
 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
 13 33  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
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3015339

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADUSAgAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGA4PwOgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane

>  <PUBCHEM_IUPAC_NAME>
1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-11(2,13-4)10-6-8-12(3,14-5)9-7-10/h10H,6-9H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GGRDCTPZRBUOJU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.32

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

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

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
