Mrv0541 05031422272D          

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M  END
> <DATABASE_ID>
CHEM019481

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)(NC1=CC=CC=C1C(=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1

> <INCHI_KEY>
ZZCHHVUQYRMYLW-HKBQPEDESA-N

> <FORMULA>
C34H30N2O5

> <MOLECULAR_WEIGHT>
546.6124

> <EXACT_MASS>
546.21547208

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.32029886519243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2-benzoylphenyl)amino]-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
7.309960334333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.644882882922186

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.755750883439149

> <JCHEM_PKA_STRONGEST_BASIC>
0.9323879773287876

> <JCHEM_POLAR_SURFACE_AREA>
101.66000000000001

> <JCHEM_REFRACTIVITY>
168.23850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farglitazar

> <JCHEM_VEBER_RULE>
0

> <NAME>
Farglitazar

> <CAS>
196808-45-4

> <SYNONYMS>
(2S)-2-[(2-benzoylphenyl)amino]-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

$$$$