7392
 OpenBabel05082101102D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    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 12  1  0  0  0  0
  3  8  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  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
M  END
>  <PUBCHEM_COMPOUND_CID>
7392

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-tert-butylcyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
4-tert-butyl-1-cyclohexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>tert</I>-butylcyclohexan-1-one

>  <PUBCHEM_IUPAC_NAME>
4-tert-butylcyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-tert-butylcyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-tert-butylcyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YKFKEYKJGVSEIX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
