Mrv1718002231815062D          

 35 38  0  0  0  0            999 V2000
    2.3325   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -3.9346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2284   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -2.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   -0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.0845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    3.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    4.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    4.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    5.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    5.2362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    5.8716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    4.2577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -4.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -5.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -5.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -4.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -5.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  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
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01967

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=N)O[C@@](C)(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24F3N3O5/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/h2-9,18H,10-14H2,1H3,(H2,27,28,30)/t22-/m0/s1

> <INCHI_KEY>
ZYRGKDSOTQSDFK-QFIPXVFZSA-N

> <FORMULA>
C23H24F3N3O5

> <MOLECULAR_WEIGHT>
479.456

> <EXACT_MASS>
479.166805374

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88667720982964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.738673420333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.91923690998976

> <JCHEM_PKA_STRONGEST_BASIC>
5.5079393608426575

> <JCHEM_POLAR_SURFACE_AREA>
93.11000000000001

> <JCHEM_REFRACTIVITY>
122.3311

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01967

> <NAME>
(S)-DM-6718

> <UNII>
5M6F340U2F

$$$$