Mrv0541 02241214302D          

  8  8  0  0  0  0            999 V2000
    0.2060    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.5777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.1657    0.0000 N   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
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000926

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=NC(C)=CS1

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

> <INCHI_KEY>
VGRVKVGGUPOCMT-UHFFFAOYSA-N

> <FORMULA>
C6H9NS

> <MOLECULAR_WEIGHT>
127.207

> <EXACT_MASS>
127.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.215250126118315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.587009343

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.329043386042724

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
34.9255

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000926

> <GENERIC_NAME>
2-Ethyl-4-methylthiazole

$$$$