Mrv1572004221606542D          

 30 33  0  0  0  0            999 V2000
    6.3467    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677    3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.3607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    4.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9351    4.6882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 14  1  1  0  0  0  0
 15  7  2  0  0  0  0
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 20 13  1  0  0  0  0
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 24 18  1  0  0  0  0
 24 22  2  0  0  0  0
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 25 23  1  0  0  0  0
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 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020643

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CCC(=O)C2=CC=C(CC3SC(=O)N=C3O)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>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.120610625426735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methyl)-2,5-dihydro-1,3-thiazol-2-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.191522086666668

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.202198015854183

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.177737817739909

> <JCHEM_PKA_STRONGEST_BASIC>
0.8507357264571712

> <JCHEM_POLAR_SURFACE_AREA>
92.76

> <JCHEM_REFRACTIVITY>
125.23679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-({4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl}methyl)-5H-1,3-thiazol-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Darglitazone

> <CAS>
141200-24-0

$$$$