86559
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  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
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86559

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
252

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-3,4,5,6-tetramethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-3,4,5,6-tetramethyl-1-cyclohex-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-3,4,5,6-tetramethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
5-ethyl-3,4,5,6-tetramethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-3,4,5,6-tetramethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-3,4,5,6-tetramethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O/c1-6-12(5)9(3)8(2)7-11(13)10(12)4/h7,9-10H,6H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NWRKGLAPSUFTME-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
180.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(C(=CC(=O)C1C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(C(=CC(=O)C1C)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2  6  3
3  9  3
4  10  3

$$$$
