ZMG
  Mrv0541 02241214182D          

 18 19  0  0  0  0            999 V2000
    0.9282   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    1.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0014    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -2.0490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    1.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 18  1  1  0  0  0
 11 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 14 11  2  0  0  0  0
 10 15  1  6  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08771

> <DATABASE_NAME>
drugbank

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

> <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>
InChIKey=OJJBBNIYQKFZDK-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.480717262219073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
252.073261943

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13FN2OS

> <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_MASS>
252.308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.720782952703991

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5638854473378494

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08771

> <DRUG_GROUPS>
experimental

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

$$$$