70521051
  -OEChem-05132404082D

 32 33  0     1  0  0  0  0  0999 V2000
    7.1962   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70521051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAAABgAAAHgAQAAAADQjBngQ+gJLIEACoAzV3VACCgCAxAiAI2CE4ZJgIIHLAkZGEIAhglADIyAcYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,6-dimethyl-5-(2-methyl-4-pyridyl)-3,4-dihydro-1H-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,6-dimethyl-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-pyridin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,6-dimethyl-5-(2-methylpyridin-4-yl)-3,4-dihydro-1<I>H</I>-pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3,6-dimethyl-5-(2-methylpyridin-4-yl)-3,4-dihydro-1H-pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6-dimethyl-5-(2-methylpyridin-4-yl)-3,4-dihydro-1H-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6-dimethyl-5-(2-methyl-4-pyridyl)-3,4-dihydro-1H-pyridin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O/c1-8-6-12(10(3)15-13(8)16)11-4-5-14-9(2)7-11/h4-5,7-8H,6H2,1-3H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
XNTUDCBJHYOMKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
216.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
216.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=C(NC1=O)C)C2=CC(=NC=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(=C(NC1=O)C)C2=CC(=NC=C2)C

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
3  14  8
3  15  8
4  9  3

$$$$