Mrv1652310201623112D          

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M  END
> <DATABASE_ID>
DB12024

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C=C(OCC3(CN(C3)C(=O)C3=CC=C(F)C=C3)C(O)=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)

> <INCHI_KEY>
LWJGMYMNSNVCEM-UHFFFAOYSA-N

> <FORMULA>
C23H20FNO5

> <MOLECULAR_WEIGHT>
409.413

> <EXACT_MASS>
409.132550911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.094132162591116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorobenzoyl)-3-{[(6-methoxynaphthalen-2-yl)oxy]methyl}azetidine-3-carboxylic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.3509286683333337

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9130467544134655

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0943052029016505

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
107.46709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorobenzoyl)-3-{[(6-methoxynaphthalen-2-yl)oxy]methyl}azetidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12024

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-04418948

$$$$