Mrv0541 08221314522D          

 26 27  0  0  0  0            999 V2000
    5.4840   -0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    2.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -0.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -0.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    0.2323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000555

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)N=C3O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3S.ClH/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);1H

> <INCHI_KEY>
GHUUBYQTCDQWRA-UHFFFAOYSA-N

> <FORMULA>
C19H21ClN2O3S

> <MOLECULAR_WEIGHT>
392.9

> <EXACT_MASS>
392.096140945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8476697532909562

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23171147256097

> <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)-4-hydroxy-2,5-dihydro-1,3-thiazol-2-one hydrochloride

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.4988589528611245

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72964243298222

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02011297011634

> <JCHEM_PKA_STRONGEST_BASIC>
5.65258434513952

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
97.7125

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000555

> <NAME>
Pioglitazone hydrochloride

> <DRUG_DRUGBANK_ID>
DB01132

> <DRUG_NAME>
Pioglitazone

> <CAS_NUMBER>
112529-15-4

> <UNII>
JQT35NPK6C

$$$$