Mrv1572010161518182D          

 28 31  0  0  0  0            999 V2000
    3.9476    1.6866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    1.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218   -0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09200

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2N=C(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)N(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)

> <INCHI_KEY>
XMSXOLDPMGMWTH-UHFFFAOYSA-N

> <FORMULA>
C20H19N3O4S

> <MOLECULAR_WEIGHT>
397.45

> <EXACT_MASS>
397.109627278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96191917066925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4-[(6-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.8138845494840754

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.668672525271457

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.621993441271872

> <JCHEM_PKA_STRONGEST_BASIC>
4.896247459648538

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
105.32570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivoglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09200

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Rivoglitazone

> <SYNONYMS>
Rivoglitazone

$$$$