Mrv1909 02092016312D          

 27 30  0  0  0  0            999 V2000
    0.0000   -3.1918    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3522    4.0474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.5929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.5929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    3.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    1.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    1.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  6  0  0  0
  2 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  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>
CDMGBJANTYXAIV-HHHXNRCGSA-N

> <FORMULA>
C21H16FN3OS

> <MOLECULAR_WEIGHT>
377.435

> <EXACT_MASS>
377.099811044

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.015528906168890867

> <JCHEM_AVERAGE_POLARIZABILITY>
39.995482543307375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.852060593215088

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908503024404016

> <JCHEM_PKA_STRONGEST_BASIC>
5.1631557174957035

> <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>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine

$$$$