Mrv0541 02241219542D          

  5  5  0  0  0  0            999 V2000
    0.1971    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  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
M  END
> <DATABASE_ID>
FDB000907

> <DATABASE_NAME>
foodb

> <SMILES>
S1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H

> <INCHI_KEY>
FZWLAAWBMGSTSO-UHFFFAOYSA-N

> <FORMULA>
C3H3NS

> <MOLECULAR_WEIGHT>
85.128

> <EXACT_MASS>
84.998619791

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.925727956167784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazole

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.6320385963333333

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.892964144570153

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
21.266399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000907

> <GENERIC_NAME>
Thiazole

$$$$