9825701
  -OEChem-01162020153D

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    3.5493    1.7706   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -0.6873    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -0.6260   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.6483   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -0.2640   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    2.5660    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -1.6998   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -2.4029    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -2.4029   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -3.7969    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -3.7969   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -4.4940   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0105    3.9667   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06519

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$