A21
  Mrv0541 02241213202D          

 22 23  0  0  0  0            999 V2000
    0.5174    2.7349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    1.5698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    2.6738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    1.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2889    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    1.0238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4320    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -1.8494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 22  1  1  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07310

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC1=NC(=O)[C@](C)(S1)C(F)(F)F)C1=C(F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1

> <INCHI_KEY>
InChIKey=KNHNFKZUNFPPQE-MADCSZMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.8039192294765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
320.060646526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12F4N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.5011384956666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
320.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7753562124734183

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
71.44990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one

$$$$