54671008
  -OEChem-10051721593D

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M  END
> <DATABASE_ID>
DB06817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

> <INCHI_KEY>
CZFFBEXEKNGXKS-UHFFFAOYSA-N

> <FORMULA>
C20H21FN6O5

> <MOLECULAR_WEIGHT>
444.4163

> <EXACT_MASS>
444.155746017

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.49016463756627593

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44975800832982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-0.3882265613333336

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.176249899140311

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.017102152051036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.097734993484515

> <JCHEM_POLAR_SURFACE_AREA>
150.02

> <JCHEM_REFRACTIVITY>
112.59169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$