Mrv1652310211603242D          

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M  END
> <DATABASE_ID>
DB12934

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(COC(=O)CC1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=C(C=C2)C(F)(F)F)C(=C1)C(=O)N(C)C)(C(=O)OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)

> <INCHI_KEY>
FPUQGCOBYOXAED-UHFFFAOYSA-N

> <FORMULA>
C39H37F3N2O8

> <MOLECULAR_WEIGHT>
718.726

> <EXACT_MASS>
718.250200648

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.42135109507366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diethyl 2-[({2-[3-(dimethylcarbamoyl)-4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]phenyl]acetyl}oxy)methyl]-2-phenylpropanedioate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
7.4667364543333345

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.440769026861965

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2855862354942391

> <JCHEM_POLAR_SURFACE_AREA>
128.30999999999997

> <JCHEM_REFRACTIVITY>
188.35699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diethyl 2-[({2-[3-(dimethylcarbamoyl)-4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]phenyl]acetyl}oxy)methyl]-2-phenylpropanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12934

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Granotapide

> <SYNONYMS>
Granotapide

$$$$