Mrv0541 02231217452D          

 20 21  0  0  0  0            999 V2000
    1.6500   -2.6582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04552

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

> <INCHI_KEY>
JZFPYUNJRRFVQU-UHFFFAOYSA-N

> <FORMULA>
C13H9F3N2O2

> <MOLECULAR_WEIGHT>
282.218

> <EXACT_MASS>
282.061612157

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9806588520170432

> <JCHEM_AVERAGE_POLARIZABILITY>
24.212840428644576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.207995786291102

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.438124462264753

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.876400579097174

> <JCHEM_PKA_STRONGEST_BASIC>
5.303048919405836

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
65.9307

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04552

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Niflumic acid

> <SYNONYMS>
Acide niflumique; Acido niflumico; Acidum niflumicum; NFA; Niflumic acid

> <INTERNATIONAL_BRANDS>
Niflam; Niflugel; Nifluril

$$$$