Mrv1909 12152018022D          

 26 28  0  0  0  0            999 V2000
    1.5356   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    9.7152    0.0000 O   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
    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 C   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
    2.2501    8.4777    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
    3.6791    6.8277    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16028

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)C(=O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)

> <INCHI_KEY>
YAUMOGALQJYOJQ-UHFFFAOYSA-N

> <FORMULA>
C19H17NO5S

> <MOLECULAR_WEIGHT>
371.41

> <EXACT_MASS>
371.082743825

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.46361150282403e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.95770686909088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.8642061863333335

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.215202377376958

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613586421559345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.553735461755781

> <JCHEM_POLAR_SURFACE_AREA>
81.69999999999999

> <JCHEM_REFRACTIVITY>
97.4806

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16028

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azemiglitazone

> <SYNONYMS>
Azemiglitazone

$$$$