155465
  -OEChem-04232403242D

 19 19  0     1  0  0  0  0  0999 V2000
    3.3660    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCIAKBSAAAAAAAgAAAICAEAAEgABBIAAAAAUAAEgAAIEYOKAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-4-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-4-methyl-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-4-methylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-4-methylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-4-oxidanyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-4-methyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YYSUJSRMFRKVGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
126.068079557

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
126.15

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.068079557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3  1  3

$$$$
