Mrv1718002231813302D          

 34 37  0  0  0  0            999 V2000
    2.9784   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -3.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8744   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.5626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    1.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    4.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    4.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    4.7581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    5.3935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    3.7796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -4.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -5.3935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -3.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -3.6865    0.0000 O   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
 12 13  1  0  0  0  0
 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
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01966

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)OC(N)=NC1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26F3N3O5/c1-22(20(30)28-21(27)34-22)14-31-16-4-2-15(3-5-16)29-12-10-18(11-13-29)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18,20,30H,10-14H2,1H3,(H2,27,28)/t20?,22-/m0/s1

> <INCHI_KEY>
LOIUPMWRSSZRAR-IAXKEJLGSA-N

> <FORMULA>
C23H26F3N3O5

> <MOLECULAR_WEIGHT>
481.472

> <EXACT_MASS>
481.182455438

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.78906575234981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.489451504

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.671637326147795

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.439164046884576

> <JCHEM_PKA_STRONGEST_BASIC>
5.541587258721661

> <JCHEM_POLAR_SURFACE_AREA>
98.77000000000001

> <JCHEM_REFRACTIVITY>
112.83890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01966

> <NAME>
(4RS,5S)-DM-6720

> <UNII>
J41GGO4PRS

$$$$