Mrv0541 05061306302D          

 14 15  0  0  0  0            999 V2000
    6.3235    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006677

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(SCC2=CC=CO2)N=CC=N1

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

> <INCHI_KEY>
PFRSWMCUERVSAT-UHFFFAOYSA-N

> <FORMULA>
C10H10N2OS

> <MOLECULAR_WEIGHT>
206.264

> <EXACT_MASS>
206.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.572979615285693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.416980136333333

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.947575772621775

> <JCHEM_POLAR_SURFACE_AREA>
38.92

> <JCHEM_REFRACTIVITY>
56.614799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHYL-3 OR 5 OR 6-(FURFURYLTHIO)PYRAZINE (MIXTURE OF ISOMERS)

> <CAS>
59035-98-2

$$$$