Mrv0541 02241216132D          

 14 15  0  0  0  0            999 V2000
   -2.0817   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -1.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    0.3287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.3301    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
  1 14  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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015041

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CN=CC(SCC2=CC=CO2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3

> <INCHI_KEY>
KVROPEIAOPWQEV-UHFFFAOYSA-N

> <FORMULA>
C10H10N2OS

> <MOLECULAR_WEIGHT>
206.264

> <EXACT_MASS>
206.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.758141210536657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.416980136333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.30662856403950467

> <JCHEM_POLAR_SURFACE_AREA>
38.92

> <JCHEM_REFRACTIVITY>
56.61480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015041

> <GENERIC_NAME>
2-[(2-Furanylmethyl)thio]-6-methylpyrazine

$$$$