OFL
  Mrv0541 02231216012D          

 20 21  0  0  0  0            999 V2000
   -1.6718    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -0.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -2.0041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -1.1791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -1.1791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02179

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1NC1=C(C=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)

> <INCHI_KEY>
ONKHJNFXJDEMNQ-UHFFFAOYSA-N

> <FORMULA>
C14H10F3NO2

> <MOLECULAR_WEIGHT>
281.2299

> <EXACT_MASS>
281.066363184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999307210617883

> <JCHEM_AVERAGE_POLARIZABILITY>
24.50945172269371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.2486029809999994

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.01945832782405

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8409022152814027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5568204512802186

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.77410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02179

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Trifluoromethylphenyl Anthranilic Acid

$$$$