R22
  Mrv0541 02241214062D          

 26 28  0  0  0  0            999 V2000
    0.8338    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.9216    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -1.3784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -3.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -3.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -3.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -3.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  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  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08457

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CSCC2=CC=CO2)C(OC2=CC(C)=CC(C)=C2)=C(I)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)

> <INCHI_KEY>
YZLKVEDFWLGNQP-UHFFFAOYSA-N

> <FORMULA>
C20H20INO3S

> <MOLECULAR_WEIGHT>
481.347

> <EXACT_MASS>
481.020857621

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010773540123176198

> <JCHEM_AVERAGE_POLARIZABILITY>
43.953847569970385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3,5-dimethylphenoxy)-5-({[(furan-2-yl)methyl]sulfanyl}methyl)-3-iodo-6-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.7623048390000005

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96717337453019

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8972497268397923

> <JCHEM_POLAR_SURFACE_AREA>
51.47

> <JCHEM_REFRACTIVITY>
117.391

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08457

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE

$$$$