Mrv1652309272007402D          

  9  9  0  0  0  0            999 V2000
   -0.3580    0.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008546

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3

> <INCHI_KEY>
CMPVUVUNJQERIT-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.821207621998528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylpropyl)-1,3-thiazole

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.1872269353333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4295892953012648

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.4836

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpropyl)-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008546

> <GENERIC_NAME>
2-(2-Methylpropyl)thiazole

$$$$