9889200
  -OEChem-10051722533D

 45 48  0     1  0  0  0  0  0999 V2000
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    5.2823   -2.4714    1.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9902   -2.1616   -1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -1.3710    0.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -0.3313    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.6986   -0.8132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.1066    0.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7053    1.2598   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.0629   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    0.5069    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -0.2615   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    1.5463    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.3961   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.1664   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    0.6977    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -0.4421    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.6258   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.5278    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.3628    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.2125   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3402   -1.3420   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -2.4127    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4853    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710    1.6563   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    0.5483   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    1.6183   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9786    1.4317   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
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 28 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$