Mrv1572010291514092D          

 28 30  0  0  0  0            999 V2000
   -2.8528   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -2.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -2.3543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.9254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.2273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -0.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    3.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.0665    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09285

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)

> <INCHI_KEY>
LDXSPUSKBDTEKA-UHFFFAOYSA-N

> <FORMULA>
C19H20F3N3O3

> <MOLECULAR_WEIGHT>
395.382

> <EXACT_MASS>
395.145676005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37298024790089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-yl)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.771426210666666

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.21466849592668

> <JCHEM_PKA_STRONGEST_BASIC>
5.855734359311145

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
97.79339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morniflumate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Morniflumate

> <SYNONYMS>
Morniflumate; Morniflumato

$$$$