Mrv1909 04252320492D          

 30 33  0  0  0  0            999 V2000
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    0.3387   -7.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -7.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6742   -6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -6.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6507   -5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1258   -3.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1663   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -3.5261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  8  9  1  0  0  0  0
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 15 30  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB17692

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=CN=C1CNC(=O)C1=COC(CCNCCC2=NC3=CC=CC=C3N2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN6O2/c22-14-4-3-9-24-17(14)12-25-21(29)18-13-30-20(28-18)8-11-23-10-7-19-26-15-5-1-2-6-16(15)27-19/h1-6,9,13,23H,7-8,10-12H2,(H,25,29)(H,26,27)

> <INCHI_KEY>
KNYVRFXIVWUGBZ-UHFFFAOYSA-N

> <FORMULA>
C21H21FN6O2

> <MOLECULAR_WEIGHT>
408.437

> <EXACT_MASS>
408.171002103

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.2030951307240945

> <JCHEM_AVERAGE_POLARIZABILITY>
43.14267558594054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}ethyl)-N-[(3-fluoropyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

> <JCHEM_LOGP>
1.2957169099999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
108.73

> <JCHEM_REFRACTIVITY>
107.34430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}ethyl)-N-[(3-fluoropyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17692

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vamifeport

> <SYNONYMS>
2-(2-((2-(1h-benzimidazol-2-yl)ethyl)amino)ethyl)-n-((3-fluoropyridin-2-yl)methyl)-1,3-oxazole-4-carboxamide; 4-oxazolecarboxamide, 2-(2-((2-(1h-benzimidazol-2-yl)ethyl)amino)ethyl)-n-((3-fluoro-2-pyridinyl)methyl)-

> <SALTS>
Vamifeport hydrochloride

$$$$