PRZ
  Mrv0541 02231217442D          

 12 12  0  0  0  0            999 V2000
    0.1744    1.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.8540    0.0000 C   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
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008544

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=NC=CN=C1CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3

> <INCHI_KEY>
UXFSPRAGHGMRSQ-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O

> <MOLECULAR_WEIGHT>
166.2203

> <EXACT_MASS>
166.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.380994541168764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-3-(2-methylpropyl)pyrazine

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.5381810036666668

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9760616216891669

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
46.8889

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isobutyl-3-methoxypyrazine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008544

> <GENERIC_NAME>
2-Methoxy-3-(2-methylpropyl)pyrazine

$$$$