Mrv1909 11111921342D          

 17 18  0  0  0  0            999 V2000
   -2.0672   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -0.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.3647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    1.1713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0024    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    0.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    1.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -2.5115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
  6  1  1  0  0  0  0
 11 13  2  0  0  0  0
  1  2  2  0  0  0  0
 10 14  1  1  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08771

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H]1SC(NC2=C(F)C=CC=C2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1

> <INCHI_KEY>
OJJBBNIYQKFZDK-SNVBAGLBSA-N

> <FORMULA>
C12H13FN2OS

> <MOLECULAR_WEIGHT>
252.308

> <EXACT_MASS>
252.073261943

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.519625962565513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-[(2-fluorophenyl)amino]-5-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.1229998523333338

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2170018908924725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5706758899287276

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
67.55770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-2-[(2-Fluorophenyl)amino]-5-isopropyl-1,3-thiazol-4(5H)-one

$$$$