Mrv1909 01172001152D          

 32 36  0  0  0  0            999 V2000
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    4.9005   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    0.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    0.4148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856   -0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9885   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2041    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6294    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4880    1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -1.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
  7  8  1  0  0  0  0
 14 17  1  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  2  0  0  0  0
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 11  6  1  0  0  0  0
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 29 25  1  0  0  0  0
  6  7  2  0  0  0  0
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  4 31  2  0  0  0  0
 13 14  1  0  0  0  0
  2 32  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06519

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCOC2=C3C=CSC3=C(CC3SC(=O)NC3=O)C=C2)N=C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)

> <INCHI_KEY>
HAAXAFNSRADSMK-UHFFFAOYSA-N

> <FORMULA>
C24H20N2O4S2

> <MOLECULAR_WEIGHT>
464.55

> <EXACT_MASS>
464.08644948

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8955187356913121

> <JCHEM_AVERAGE_POLARIZABILITY>
48.36362422812289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.874860592

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.34131383110469

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613577611093224

> <JCHEM_PKA_STRONGEST_BASIC>
0.9330627456119646

> <JCHEM_POLAR_SURFACE_AREA>
81.43

> <JCHEM_REFRACTIVITY>
134.20630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06519

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Edaglitazone

> <SYNONYMS>
Edaglitazone

> <SALTS>
Edaglitazone sodium

$$$$