27941
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  0  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
    3.0000    2.2500    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
    3.8660   -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   -1.7500    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
    2.7880    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.1423    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
    4.0781   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.1423    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
    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 11  2  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  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  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 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 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
 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>
27941

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,1-dimethylpropyl)cyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methylbutan-2-yl)-1-cyclohexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-methylbutan-2-yl)cyclohexan-1-one

>  <PUBCHEM_IUPAC_NAME>
4-(2-methylbutan-2-yl)cyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methylbutan-2-yl)cyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-tert-amylcyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DCSKAMGZSIRJAQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
168.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1CCC(=O)CC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1CCC(=O)CC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <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>
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

$$$$
