Mrv2304 09122317062D          

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M  END
> <DATABASE_ID>
DB18124

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1OCCC1=CC=CC(C)=C1)C(=O)NC1(CC2=CC=CC=C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)

> <INCHI_KEY>
SOJDTNUCCXWTMG-UHFFFAOYSA-N

> <FORMULA>
C27H27NO5

> <MOLECULAR_WEIGHT>
445.515

> <EXACT_MASS>
445.188922973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5578752844597569

> <JCHEM_AVERAGE_POLARIZABILITY>
48.40863635196357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

> <JCHEM_LOGP>
5.077695712333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.974071831514216

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1961969633156753

> <JCHEM_PKA_STRONGEST_BASIC>
0.10206856329812791

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
125.84009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzamido}-1,3-dihydroindene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18124

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fipaxalparant

> <SYNONYMS>
1h-indene-2-carboxylic acid, 2,3-dihydro-2-((4-methoxy-3-(2-(3-methylphenyl)ethoxy)benzoyl)amino)-

$$$$