Mrv1909 12201923412D          

 21 22  0  0  0  0            999 V2000
   -1.0087   -0.0504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2963   -0.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.7628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -0.4161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    0.1765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3137   -0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    0.7691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.3404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    1.4878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    1.0843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  1  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07310

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](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>
KNHNFKZUNFPPQE-MADCSZMMSA-N

> <FORMULA>
C13H12F4N2OS

> <MOLECULAR_WEIGHT>
320.306

> <EXACT_MASS>
320.060646526

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23136656486029628

> <JCHEM_AVERAGE_POLARIZABILITY>
26.666361681072097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.42522206670955

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5214186682350269

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
71.44990000000003

> <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

$$$$