Mrv1909 11101919582D          

 18 19  0  0  0  0            999 V2000
   -0.6266   -1.2035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -1.7305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    2.9984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    2.1734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    2.1734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -2.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -1.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8416   -1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  6  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08574

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=C(C[C@H]2SC(=S)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1

> <INCHI_KEY>
HBYVUUWMCCSRBI-MRVPVSSYSA-N

> <FORMULA>
C11H8F3NOS2

> <MOLECULAR_WEIGHT>
291.313

> <EXACT_MASS>
290.999939878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.187376177284428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-sulfanylidene-5-{[4-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.715044426333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.242032824303788

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.748569901136131

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
68.61710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08574

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one

$$$$