445155
  -OEChem-10051719503D

 30 31  0     0  0  0  0  0  0999 V2000
    3.5949   -1.8812   -0.9695 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -2.3804    0.0872 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.4466   -1.8739 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.3445    0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -1.8482    1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -0.0676    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.5622    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -0.0616   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.4348   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.2607    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    1.8302    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    0.5779    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    1.6435   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -1.4168   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    2.4697    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.8436    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.2529   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    2.1570   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    1.4617   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -1.5258    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -1.0816    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    2.3336    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.1091   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    2.1959   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    3.4526    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    2.3412    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -0.2570    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    3.0955   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    1.8627   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -3.1932    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02179

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ONKHJNFXJDEMNQ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$