Mrv0541 02241215422D          

  8  8  0  0  0  0            999 V2000
    0.7017    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.1645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000927

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3

> <INCHI_KEY>
JEEOZKGYSUUAAU-UHFFFAOYSA-N

> <FORMULA>
C6H9NS

> <MOLECULAR_WEIGHT>
127.207

> <EXACT_MASS>
127.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.214769793821647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-2-methyl-1,3-thiazole

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.587009343

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.366451972894913

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
34.9255

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2-methyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000927

> <GENERIC_NAME>
4-Ethyl-2-methylthiazole

$$$$