Mrv1718002231813082D          

 33 36  0  0  0  0            999 V2000
    2.5256    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    1.8719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5256    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -2.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9153   -2.3736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7501   -2.4347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542   -1.2085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    2.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    1.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01965

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CN=C(N)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26F3N3O4/c1-22(14-28-21(27)33-22)15-30-17-4-2-16(3-5-17)29-12-10-19(11-13-29)31-18-6-8-20(9-7-18)32-23(24,25)26/h2-9,19H,10-15H2,1H3,(H2,27,28)/t22-/m1/s1

> <INCHI_KEY>
YDAIKJSLITWSBP-JOCHJYFZSA-N

> <FORMULA>
C23H26F3N3O4

> <MOLECULAR_WEIGHT>
465.473

> <EXACT_MASS>
465.187540818

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02674940012811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.853675445666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.233025842048008

> <JCHEM_PKA_STRONGEST_BASIC>
7.47890509998579

> <JCHEM_POLAR_SURFACE_AREA>
78.54

> <JCHEM_REFRACTIVITY>
111.80900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-methyl-5-(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxymethyl)-4H-1,3-oxazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01965

> <NAME>
DM-6705

> <UNII>
Y569TM2AT2

$$$$