Mrv1718005171813522D          

 30 33  0  0  0  0            999 V2000
    3.4851    1.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.4737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.1213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    2.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -2.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11 16  1  0  0  0  0
 12  4  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25  9  1  0  0  0  0
 26 13  2  0  0  0  0
 27 13  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
 10  8  1  0  0  0  0
 16 21  1  0  0  0  0
  3  6  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14034

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCC(=O)C2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3,(H,25,27,28)

> <INCHI_KEY>
QQKNSPHAFATFNQ-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O4S

> <MOLECULAR_WEIGHT>
420.48

> <EXACT_MASS>
420.114378306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.34393945378805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.8240212823333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.857570001241601

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613587171773722

> <JCHEM_PKA_STRONGEST_BASIC>
0.8509380964558696

> <JCHEM_POLAR_SURFACE_AREA>
89.27000000000001

> <JCHEM_REFRACTIVITY>
124.91510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Darglitazone

> <SYNONYMS>
Darglitazone

> <SALTS>
Darglitazone sodium

$$$$