SB2
  Mrv0541 02241214092D          

 27 30  0  0  0  0            999 V2000
    4.2648    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    1.0986    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.4693    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -3.3756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  3  2  1  1  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08521

> <DATABASE_NAME>
drugbank

> <SMILES>
C[S@@](=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1

> <INCHI_KEY>
InChIKey=CDMGBJANTYXAIV-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00062048159358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
377.099811044

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16FN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-5-yl]pyridine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.138292363333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
377.435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.352010997582447

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90855248298884

> <JCHEM_PKA_STRONGEST_BASIC>
5.163155717504537

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
116.31340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-3H-imidazol-4-yl]pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE

$$$$