IHZ
  Mrv0541 02241213462D          

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M  END
> <DATABASE_ID>
DB07970

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC2=CC(=CN=C2)C(N)=O)C=C(C=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)

> <INCHI_KEY>
SAAYRHKJHDIDPH-UHFFFAOYSA-N

> <FORMULA>
C21H17F3N4O2

> <MOLECULAR_WEIGHT>
414.3805

> <EXACT_MASS>
414.130360423

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007483467994495049

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81116479832144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.529294135333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.722581665151754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.428280184184413

> <JCHEM_PKA_STRONGEST_BASIC>
3.874651166369237

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
108.01409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

$$$$