551084
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
551084

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
224

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgSAgAACAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAQOIyCAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3,5,5-trimethyl-1-cyclohex-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,5-trimethyl-2-oxidanyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DWGZTTFGUFHAJX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
154.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)CC(C1)(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)CC(C1)(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.09938

>  <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

$$$$
