Mrv0541 05061309362D          

  9  9  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016164

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(=O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3

> <INCHI_KEY>
TYRAENAWSLPSLW-UHFFFAOYSA-N

> <FORMULA>
C6H7NOS

> <MOLECULAR_WEIGHT>
141.191

> <EXACT_MASS>
141.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.246065089227457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,3-thiazol-2-yl)propan-1-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2677668493333332

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.398421373082247

> <JCHEM_PKA_STRONGEST_BASIC>
0.5973827865397671

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
35.7733

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazole, 2-propionyl-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016164

> <GENERIC_NAME>
2-Propanoylthiazole

$$$$