Mrv0541 05061311342D          

 15 15  0  0  0  0            999 V2000
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019687

> <DATABASE_NAME>
foodb

> <SMILES>
CSCCCCC1=C(C)N=C(C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2S/c1-9-10(2)14-12(11(3)13-9)7-5-6-8-15-4/h5-8H2,1-4H3

> <INCHI_KEY>
KGBPITFLJDEWLV-UHFFFAOYSA-N

> <FORMULA>
C12H20N2S

> <MOLECULAR_WEIGHT>
224.366

> <EXACT_MASS>
224.13471934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.41738671437253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
1.8547548043333324

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.067774461497821

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
66.5474

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019687

> <GENERIC_NAME>
2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine

$$$$