Mrv0541 05061306112D          

  9  9  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008545

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3

> <INCHI_KEY>
DBZAKQWXICEWNW-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O

> <MOLECULAR_WEIGHT>
122.1246

> <EXACT_MASS>
122.048012824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.805709775525493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.5186011936666666

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.432861533266465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4500820133848781

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
31.775000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylpyrazine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008545

> <GENERIC_NAME>
2-Acetylpyrazine

$$$$