Mrv0541 07091309102D          

 26 28  0  0  0  0            999 V2000
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00296

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=NC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O4S/c1-21(16-7-4-13(22)11-19-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)20-18(24)26-15/h2-7,11,15,22H,8-10H2,1H3,(H,20,23,24)

> <INCHI_KEY>
AGQGGZNSVNKGDU-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O4S

> <MOLECULAR_WEIGHT>
373.426

> <EXACT_MASS>
373.109626801

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2673214577911738

> <JCHEM_AVERAGE_POLARIZABILITY>
38.966398084516186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5-[(4-{2-[(5-hydroxypyridin-2-yl)(methyl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.4344377324731286

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.079202393821774

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0299720526747373

> <JCHEM_PKA_STRONGEST_BASIC>
7.232726418276971

> <JCHEM_POLAR_SURFACE_AREA>
95.25000000000001

> <JCHEM_REFRACTIVITY>
100.0925

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00296

> <NAME>
para-Hydroxyrosiglitazone

> <UNII>
005173PK6V

$$$$