Mrv1652310211600402D          

 35 38  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -8.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -7.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960  -10.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111  -10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906  -10.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -9.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -6.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -6.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -5.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222   -5.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -6.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638   -6.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5761   -4.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476   -3.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499   -3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522   -3.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038   -2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884   -2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1015   -3.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9300   -4.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1454   -4.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12511

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(COC2=CC=C(CO\N=C(/CCC(O)=O)C3=CC=CC=C3)C=C2)N=C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/b30-25+

> <INCHI_KEY>
ULVDFHLHKNJICZ-QCWLDUFUSA-N

> <FORMULA>
C28H26N2O5

> <MOLECULAR_WEIGHT>
470.525

> <EXACT_MASS>
470.184171945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
52.465143680333654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-[({4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}methoxy)imino]-4-phenylbutanoic acid

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
5.057862376946379

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.14743242927091

> <JCHEM_PKA_STRONGEST_BASIC>
2.7332215448471735

> <JCHEM_POLAR_SURFACE_AREA>
94.15000000000002

> <JCHEM_REFRACTIVITY>
141.78499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-[({4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}methoxy)imino]-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12511

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Imiglitazar

> <SYNONYMS>
Imiglitazar

$$$$