Mrv1909 01172001152D          

 33 36  0  0  0  0            999 V2000
    3.2172   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    0.4146    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.6297    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    0.4146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8359   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -0.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    0.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.6233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    1.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -1.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423    0.7135    0.0000 Na  0  3  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
 15 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  2  0  0  0  0
  4  5  1  0  0  0  0
 25 22  2  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
 11  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 21  1  0  0  0  0
 25 26  1  0  0  0  0
  5  1  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
  6  7  2  0  0  0  0
 22 30  1  0  0  0  0
  1 30  1  0  0  0  0
  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  CHG  2   3  -1  33   1
M  END
> <DATABASE_ID>
DBSALT002022

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=C(CCOC2=C3C=CSC3=C(CC3SC(=O)[N-]C3=O)C=C2)N=C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O4S2.Na/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);/q;+1/p-1

> <INCHI_KEY>
SIIGOZKPQPCNLP-UHFFFAOYSA-M

> <FORMULA>
C24H19N2NaO4S2

> <MOLECULAR_WEIGHT>
486.54

> <EXACT_MASS>
486.06839373

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7088423683867435

> <JCHEM_AVERAGE_POLARIZABILITY>
48.803378362881496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-2,4-dioxo-1,3-thiazolidin-3-ide

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.874860592

> <ALOGPS_LOGS>
-4.66

> <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>
78.63000000000001

> <JCHEM_REFRACTIVITY>
133.40630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002022

> <NAME>
Edaglitazone sodium

> <DRUG_DRUGBANK_ID>
DB06519

> <DRUG_NAME>
Edaglitazone

> <CAS_NUMBER>
369631-81-2

> <UNII>
862MFS0O74

$$$$