Mrv1572001271616322D          

 21 22  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11518

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=CC=C1NC1=C(C=CC=N1)C(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)

> <INCHI_KEY>
NOOCSNJCXJYGPE-UHFFFAOYSA-N

> <FORMULA>
C14H11F3N2O2

> <MOLECULAR_WEIGHT>
296.249

> <EXACT_MASS>
296.077262091

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.207708074234958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.6873743844175717

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.256628996568345

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.880816736073963

> <JCHEM_PKA_STRONGEST_BASIC>
5.380578268074199

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
70.97189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flunixin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11518

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Flunixin

> <SYNONYMS>
2-((2-methyl-3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid; Flunixin; Flunixine; Flunixino; Flunixinum

> <SALTS>
Flunixin meglumine

$$$$