Mrv0541 05061306572D          

  8  8  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    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011162

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3

> <INCHI_KEY>
WKSXRWSOSLGSTN-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O

> <MOLECULAR_WEIGHT>
110.1139

> <EXACT_MASS>
110.048012824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.562031345164709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxypyrazine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-0.02531277366666669

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3211661051633533

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
28.5209

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxypyrazine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011162

> <GENERIC_NAME>
Methoxypyrazine

$$$$