Mrv0541 02241219572D          

 11 11  0  0  0  0            999 V2000
   -1.4271    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    1.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000499

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=NC=CN=C1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3

> <INCHI_KEY>
PPJSYGVFDJEMRP-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O

> <MOLECULAR_WEIGHT>
150.1778

> <EXACT_MASS>
150.079312952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.751770293456818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-ethylpyrazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.31330482233333334

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.600004251338937

> <JCHEM_PKA_STRONGEST_BASIC>
0.2768222174367908

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
40.9934

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-ethylpyrazin-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000499

> <GENERIC_NAME>
2-Acetyl-3-ethylpyrazine

$$$$