Mrv0541 11291314372D          

 25 27  0  0  0  0            999 V2000
    7.2598    0.4956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -0.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    1.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00412

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)

> <INCHI_KEY>
YASAKCUCGLMORW-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O3S

> <MOLECULAR_WEIGHT>
357.427

> <EXACT_MASS>
357.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5640585752442357

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80262614287465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.446347897104749

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.485022511827705

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.844312265490371

> <JCHEM_PKA_STRONGEST_BASIC>
6.228630837823814

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
97.78990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00412

> <SECONDARY_ACCESSION_NUMBERS>
APRD00403

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rosiglitazone

> <SYNONYMS>
(±)-5-[p-[2-(methyl-2-pyridylamino)ethoxy]benzyl]-2,4-thiazolidinedione; (RS)-5-{4-[2-(Methyl-2-pyridylamino)ethoxy]benzyl}-2,4-thiazolidinedion; Rosiglitazon; Rosiglitazona; Rosiglitazone; Rosiglitazonum

> <PRODUCTS>
Avaglim; Avandamet; Avandaryl; Avandia; Avandia 2mg; Avandia 4mg; Avandia 8mg; Dom-rosiglitazone; Mylan-rosiglitazone; PHL-rosiglitazone; PMS-rosiglitazone; PMS-rosiglitazone-metformin; Rosiglitazone; Rosiglitazone Maleate; Teva-rosiglitazone

> <INTERNATIONAL_BRANDS>
Blutab; DH-Rosidia; Diaben; Diaglinex; Gaudil; Gliximina; Naidi; Rogelin; Roglit; Romerol; Rosit; Rosix; Rossini; Sensulin; Sheng Ao; Sheng Min

> <SALTS>
Rosiglitazone Maleate

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