PIX
  Mrv0541 02241214042D          

 27 29  0  0  0  0            999 V2000
    2.5823    3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -0.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.1460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.4480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -0.9809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08400

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)N1CCC(CC2=CC(OC3=NC=C(C=C3)C(F)(F)F)=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)

> <INCHI_KEY>
KUEKMTNOUPAOBS-UHFFFAOYSA-N

> <FORMULA>
C19H19F3N2O3

> <MOLECULAR_WEIGHT>
380.361

> <EXACT_MASS>
380.134777099

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992261996021171

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10250709652777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.361139516666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8858669218598845

> <JCHEM_PKA_STRONGEST_BASIC>
0.7919081316190747

> <JCHEM_POLAR_SURFACE_AREA>
62.66000000000001

> <JCHEM_REFRACTIVITY>
92.87150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid

$$$$