Mrv1652310211602122D          

 28 31  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130    0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    1.1606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12781

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(COC2=CC=C(CC3SC(=O)NC3=O)C=C2)=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26)

> <INCHI_KEY>
IETKPTYAGKZLKY-UHFFFAOYSA-N

> <FORMULA>
C20H17N3O4S

> <MOLECULAR_WEIGHT>
395.43

> <EXACT_MASS>
395.093977213

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65185532238196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.4881006843333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.66881375779824

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.613587595951116

> <JCHEM_PKA_STRONGEST_BASIC>
2.053246051634096

> <JCHEM_POLAR_SURFACE_AREA>
88.07

> <JCHEM_REFRACTIVITY>
106.8432

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
balaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12781

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Balaglitazone

> <SYNONYMS>
Balaglitazone

$$$$