Mrv0541 05061306302D          

 14 14  0  0  0  0            999 V2000
   -0.9836    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009861

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)OCCC1=C(C)N=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3

> <INCHI_KEY>
GDRZNYCKSKHESZ-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2S

> <MOLECULAR_WEIGHT>
213.297

> <EXACT_MASS>
213.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.221170760805656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.003389545333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175128781797835

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
55.7027

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009861

> <GENERIC_NAME>
2-(4-Methyl-5-thiazolyl)ethyl butanoate

$$$$