1132
  Mrv0541 02231215162D          

 25 27  0  0  1  0            999 V2000
    6.6906    2.6473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    4.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631    3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
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  6 18  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB01132

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)

> <INCHI_KEY>
HYAFETHFCAUJAY-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3S

> <MOLECULAR_WEIGHT>
356.439

> <EXACT_MASS>
356.119463206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6707191672617965

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2407896550438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.3282486994962537

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.485237326979

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.657648828138004

> <JCHEM_PKA_STRONGEST_BASIC>
5.598025373258759

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
97.39080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01132

> <SECONDARY_ACCESSION_NUMBERS>
APRD00653

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pioglitazone

> <SYNONYMS>
(±)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione; 5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione; Pioglitazona; Pioglitazone; Pioglitazonum

> <PRODUCTS>
Accel Pioglitazone; Ach-pioglitazone; Act Pioglitazone; Actoplus Met; Actoplus Met XR; Actos; Ag-pioglitazone; Alogliptin and Pioglitazone; Apo-pioglitazone; Auro-pioglitazone; Ava-pioglitazone; Competact; Dom-pioglitazone; Duetact; Glidipion; Glubrava; Glustin; Incresync; Jamp Pioglitazone; Mint-pioglitazone; Mylan-pioglitazone; Oseni; PHL-pioglitazone; PMS-pioglitazone; Paglitaz; Pioglitazole and metformin hydrochloride; Pioglitazone; Pioglitazone Accord; Pioglitazone Actavis; Pioglitazone HCL and Metformin HCL; Pioglitazone HCl; Pioglitazone Hydrochloride; Pioglitazone Hydrochloride and Metformin Hydrochloride; Pioglitazone Krka; Pioglitazone Teva; Pioglitazone Teva Pharma; Pioglitazone and Glimepiride; Pioglitazone and Metformin Hydrochloride; Pioglitazone and Metformin Hydrocholride; Pioglitazone and metformin; Pioglitazone hydrochloride and glimepiride; Pioglitazonehydrochloride; Pro-pioglitazone; Ran-pioglitazone; Ratio-pioglitazone; Sandoz Pioglitazone; Sepioglin; Tandemact; Teva-pioglitazone; Torrent-pioglitazone; Van-pioglitazone; Zym-pioglitazone

> <INTERNATIONAL_BRANDS>
Actost

> <SALTS>
Pioglitazone hydrochloride

$$$$