46917263
  -OEChem-03261916483D

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M  END
> <DATABASE_ID>
DBMET02319

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JYPYTFLCNPMVBC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c1-23(2,3)15-10-16(24(4,5)22(30)31)19(27)11-18(15)26-21(29)14-12-25-17-9-7-6-8-13(17)20(14)28/h6-12,27H,1-5H3,(H,25,28)(H,26,29)(H,30,31)

> <INCHI_KEY>
JYPYTFLCNPMVBC-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.481

> <EXACT_MASS>
422.184171945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.335153774796424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-tert-butyl-2-hydroxy-4-(4-oxo-1,4-dihydroquinoline-3-amido)phenyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.949714757

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.897815274119173

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.056118741104715

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9527900606021688

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
120.40019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-tert-butyl-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$