86558
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    5.4641   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    2.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    2.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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>
86558

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
262

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIiMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O/c1-6-12(5)7-11(13)9(3)8(2)10(12)4/h10H,6-7H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WVMYETLAAOQTLM-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>
CCC1(CC(=O)C(=C(C1C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CC(=O)C(=C(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>
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  7  3
3  8  3

$$$$
