2T1
  Mrv0541 02241213072D          

 28 30  0  0  0  0            999 V2000
    0.5017    0.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -1.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -3.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    0.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    3.4264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    1.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    3.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6 20  1  0  0  0  0
  7  6  1  0  0  0  0
  7 21  1  0  0  0  0
  9  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 18  1  1  0  0  0  0
 18 19  2  0  0  0  0
 20  8  1  0  0  0  0
 21  1  1  0  0  0  0
 22  3  2  0  0  0  0
 22  6  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 24 23  2  0  0  0  0
 25 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06985

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(NC(=O)N2CCC(CC2)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)

> <INCHI_KEY>
MEAQCLPMSVEOQF-UHFFFAOYSA-N

> <FORMULA>
C20H19F3N2O3

> <MOLECULAR_WEIGHT>
392.3717

> <EXACT_MASS>
392.134777099

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996613864556834

> <JCHEM_AVERAGE_POLARIZABILITY>
36.98903118533196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl}amino)benzoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.781383371333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.24161557183957

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5305868383964665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0040798586287414

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
99.40660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid

$$$$