9543437
  -OEChem-10051721053D

 43 46  0     1  0  0  0  0  0999 V2000
   -4.9200   -3.4476    2.3221 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   -0.2521   -0.1905 S   0  0  1  0  0  0  0  0  0  0  0  0
    7.3932   -1.5000    0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    1.1317   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.0611   -0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    3.7936    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.8380   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -0.5209   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -0.0394   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -0.0907   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -1.2981   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.8421    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -1.2387    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    1.0084   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -1.8587    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.4992   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -0.1887   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -1.2876    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.9592   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    2.1498    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    2.5096   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -2.6157    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -2.2560   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -2.8143   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    3.1244    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    3.4679   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    1.1442    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    2.0493    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -2.1053    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    1.9121   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -1.7011    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.0710   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619   -2.1954    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    1.8211   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    1.6508    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    2.2975   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -2.4105   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286   -3.4005   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    3.4006    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    4.0165   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    1.1654    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    2.0825    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.0196    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  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
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  1  0  0  0  0
 20 35  1  0  0  0  0
 21 26  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07607

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RXDZANYWRNIAOR-HHHXNRCGSA-N/SDF?record_type=3d

> <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

$$$$