102648
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    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  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  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 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102648

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
131

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-2-methoxy-4-methyl-cyclohexane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-4-methyl-1-propan-2-ylcyclohexane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-4-methyl-1-propan-2-ylcyclohexane

>  <PUBCHEM_IUPAC_NAME>
2-methoxy-4-methyl-1-propan-2-ylcyclohexane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-methyl-1-propan-2-yl-cyclohexane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-2-methoxy-4-methyl-cyclohexane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h8-11H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JDGJLPHFRJNJMN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
170.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.29

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C(C1)OC)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3  1  3
2  8  3
5  9  3

$$$$
