Mrv1572010161518122D          

 34 37  0  0  0  0            999 V2000
    4.4761   -5.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -4.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -3.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -4.8580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    4.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    4.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    5.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09198

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)

> <INCHI_KEY>
CHHXEZSCHQVSRE-UHFFFAOYSA-N

> <FORMULA>
C24H24N4O5S

> <MOLECULAR_WEIGHT>
480.54

> <EXACT_MASS>
480.146741063

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.644421040245135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4-(2-{[6-(4-methoxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.307440443333335

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.67155575819185

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6136838544401

> <JCHEM_PKA_STRONGEST_BASIC>
3.9645510549608347

> <JCHEM_POLAR_SURFACE_AREA>
102.88

> <JCHEM_REFRACTIVITY>
129.62860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(2-{[6-(4-methoxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lobeglitazone

> <SYNONYMS>
Lobeglitazone

> <INTERNATIONAL_BRANDS>
Duvie

> <SALTS>
lobeglitazone sulfate

$$$$