111384
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    6.3301   -1.7500    0.0000 O   0  0  0  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
    3.7320   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    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
    2.8660    0.2500    0.0000 C   0  0  0  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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  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
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 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>
111384

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
238

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-diethyl-2,5-dimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4-diethyl-2,5-dimethyl-1-cyclohex-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-diethyl-2,5-dimethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
3,4-diethyl-2,5-dimethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-diethyl-2,5-dimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-diethyl-2,5-dimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O/c1-5-10-8(3)7-12(13)9(4)11(10)6-2/h8,10H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XTLADQIHXKMVGQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
180.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(CC(=O)C(=C1CC)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(CC(=O)C(=C1CC)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>
2

>  <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  8  3

$$$$
