Mrv0541 05061311332D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019680

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=C(C)N=CC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c1-5-4-9-6(2)8(10-5)7(3)11/h4H,1-3H3

> <INCHI_KEY>
JFUVDGXTDCVGHA-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O

> <MOLECULAR_WEIGHT>
150.1778

> <EXACT_MASS>
150.079312952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.00109776134873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,6-dimethylpyrazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-0.2558608556666665

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.667694904351052

> <JCHEM_PKA_STRONGEST_BASIC>
0.4057864228316978

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
40.958000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,6-dimethylpyrazin-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019680

> <GENERIC_NAME>
2-Acetyl-3,6-dimethylpyrazine

$$$$