Mrv2304 07252316032D          

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M  END
> <DATABASE_ID>
DB17992

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m1/s1

> <INCHI_KEY>
HDKWFBCPLKNOCK-SFHVURJKSA-N

> <FORMULA>
C20H14Cl3F6N3O3S

> <MOLECULAR_WEIGHT>
596.75

> <EXACT_MASS>
594.9725646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2789707387933842

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70605945778707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3-methyl-5-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl}formamido)-N-(2,2,2-trifluoroethyl)acetamide

> <JCHEM_LOGP>
5.814786309

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.31553475231731

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.145887486328643

> <JCHEM_PKA_STRONGEST_BASIC>
0.9365687900680736

> <JCHEM_POLAR_SURFACE_AREA>
79.79

> <JCHEM_REFRACTIVITY>
120.88589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lotilaner

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17992

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Lotilaner

> <SYNONYMS>
2-thiophenecarboxamide, 5-((5s)-4,5-dihydro-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-3-isoxazolyl)-3-methyl-n-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-; 3-methyi-n-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-5-((55)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl)thiophene-2-carboxamide; Credelio; Lotilaner (ema epar: veterinary)

> <PRODUCTS>
Xdemvy

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