Mrv2304 09152322052D          

 29 31  0  0  0  0            999 V2000
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   -2.3453   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5383   -0.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4058   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6914   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18301

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=C(O1)C(=O)NC(CC1=CC=CC=C1)C(=O)C(N)=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN3O4/c1-12-24-17(14-9-5-6-10-15(14)22)19(29-12)21(28)25-16(18(26)20(23)27)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H2,23,27)(H,25,28)

> <INCHI_KEY>
XYQHCMDVGIJOTA-UHFFFAOYSA-N

> <FORMULA>
C21H18FN3O4

> <MOLECULAR_WEIGHT>
395.39

> <EXACT_MASS>
395.128134235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3078505887969452

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85010280247541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[4-(2-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]formamido}-2-oxo-4-phenylbutanamide

> <JCHEM_LOGP>
2.3936480113333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.32078381786771

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.6605883095332

> <JCHEM_PKA_STRONGEST_BASIC>
0.6769644404773999

> <JCHEM_POLAR_SURFACE_AREA>
115.28999999999999

> <JCHEM_REFRACTIVITY>
102.407

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(2-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]formamido}-2-oxo-4-phenylbutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18301

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dazcapistat

> <SYNONYMS>
5-oxazolecarboxamide, n-(3-amino-2,3-dioxo-1-(phenylmethyl)propyl)-4-(2-fluorophenyl)-2-methyl-; N-(3-amino-2,3-dioxo-1-(phenylmethyl)propyl)-4-(2-fluorophenyl)-2-methyl-5-oxazolecarboxamide; N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluorophenyl)-2-methyloxazole-5-carboxamide

$$$$