Mrv1718005171813542D          

 31 33  0  0  0  0            999 V2000
    3.4781    1.8901    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1197   -0.4737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.1214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    2.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    0.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -2.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -0.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    2.2817    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.7239   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    1.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11 16  1  0  0  0  0
 12  4  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 26  9  1  0  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  2  0  0  0  0
 10  8  1  0  0  0  0
 16 21  1  0  0  0  0
  3  6  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2   1  -1  25   1
M  END
> <DATABASE_ID>
DBSALT002701

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=C(CCC(=O)C2=CC=C(CC3SC(=O)[N-]C3=O)C=C2)N=C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O4S.Na/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20;/h2-10,20H,11-13H2,1H3,(H,25,27,28);/q;+1/p-1

> <INCHI_KEY>
AMCPCELVARAPHJ-UHFFFAOYSA-M

> <FORMULA>
C23H19N2NaO4S

> <MOLECULAR_WEIGHT>
442.46

> <EXACT_MASS>
442.09632255

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.97253551472253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methyl)-2,4-dioxo-1,3-thiazolidin-3-ide

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.8240212823333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.857570001241601

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613587171773722

> <JCHEM_PKA_STRONGEST_BASIC>
0.8509380964558696

> <JCHEM_POLAR_SURFACE_AREA>
86.47

> <JCHEM_REFRACTIVITY>
124.11510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methyl)-2,4-dioxo-1,3-thiazolidin-3-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002701

> <NAME>
Darglitazone sodium

> <DRUG_DRUGBANK_ID>
DB14034

> <DRUG_NAME>
Darglitazone

> <CAS_NUMBER>
141683-98-9

> <UNII>
A1P35HS4XI

$$$$