Mrv1718002231815362D          

 34 37  0  0  0  0            999 V2000
    2.6771   -3.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -3.7948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -5.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -4.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -3.7948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2009   -3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -2.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    4.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    4.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    5.2469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    5.1980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    4.0812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 23 33  1  0  0  0  0
  1 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01971

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)OC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H23F3N2O6/c1-22(20(29)27-21(30)34-22)14-31-16-4-2-15(3-5-16)28-12-10-18(11-13-28)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-14H2,1H3,(H,27,29,30)/t22-/m0/s1

> <INCHI_KEY>
GRRLCOLFIQJMNI-QFIPXVFZSA-N

> <FORMULA>
C23H23F3N2O6

> <MOLECULAR_WEIGHT>
480.44

> <EXACT_MASS>
480.150820958

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32206997760649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.537068134154068

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.60986549192209

> <JCHEM_PKA_STRONGEST_BASIC>
5.472167550637896

> <JCHEM_POLAR_SURFACE_AREA>
86.33000000000001

> <JCHEM_REFRACTIVITY>
109.5902

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-methyl-5-(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxymethyl)-1,3-oxazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01971

> <NAME>
(S)-DM-6717

> <UNII>
RDO50C8DMG

$$$$