D13
  Mrv0541 02241213322D          

 27 30  0  0  0  0            999 V2000
   -0.1446    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -3.8368    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.5750    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8591    3.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07607

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1

> <INCHI_KEY>
RXDZANYWRNIAOR-HHHXNRCGSA-N

> <FORMULA>
C21H16IN3OS

> <MOLECULAR_WEIGHT>
485.341

> <EXACT_MASS>
485.005876259

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00769214825469261

> <JCHEM_AVERAGE_POLARIZABILITY>
45.36470201302596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-(3-iodophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-4-yl]pyridine

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.924534905333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.852061484617698

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795884820379639

> <JCHEM_PKA_STRONGEST_BASIC>
4.8946508965276365

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
129.45950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE

$$$$