77844909
  -OEChem-04072116253D

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M  END
> <DATABASE_ID>
DBMET03336

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C2N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NC(=O)ON3)C(=O)NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16N4O5/c28-21(29)17-6-3-7-18-19(17)27(22(30)24-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-25-23(31)32-26-20/h1-11H,12H2,(H,24,30)(H,28,29)(H,25,26,31)

> <INCHI_KEY>
LLINNBQUGIKCPM-UHFFFAOYSA-N

> <FORMULA>
C23H16N4O5

> <MOLECULAR_WEIGHT>
428.404

> <EXACT_MASS>
428.112069631

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00044463310812327953

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74603113440001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-3-{[2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.5779509546666675

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.816723208086346

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3361943846991036

> <JCHEM_PKA_STRONGEST_BASIC>
-4.719018934688923

> <JCHEM_POLAR_SURFACE_AREA>
120.33

> <JCHEM_REFRACTIVITY>
126.35889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-3-{[2'-(5-oxo-2H-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$