Mrv1909 05201914432D          

 26 28  0  0  0  0            999 V2000
    2.2501   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    8.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15021

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)

> <INCHI_KEY>
OXVFDZYQLGRLCD-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O4S

> <MOLECULAR_WEIGHT>
372.438

> <EXACT_MASS>
372.114377828

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06284110068795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.142947553196307

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.565398835009361

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.620787817143251

> <JCHEM_PKA_STRONGEST_BASIC>
4.829623339564918

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
98.9833

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15021

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Leriglitazone

> <SYNONYMS>
2,4-thiazolidinedione, 5-((4-(2-(5-(1-hydroxyethyl)-2-pyridinyl)ethoxy)phenyl)methyl)-; All-ambo-5-((4-(2-(5-(1-hydroxyethyl)pyridin-2-yl)ethoxy)phenyl)methyl)-1,3-thiazole-2,4(3H,5H)-dione; Hydroxypioglitazone; Leriglitazone

$$$$