Mrv1718002231815442D          

 35 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
    2.4264   -4.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -4.5671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -5.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -5.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370   -4.3435    0.0000 O   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
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01972

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C[C@](C)(O)COC1=CC=C(C=C1)N1CCC(CC1)OC1=CC=C(OC(F)(F)F)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28F3N3O5/c1-22(31,14-28-21(27)30)15-32-17-4-2-16(3-5-17)29-12-10-19(11-13-29)33-18-6-8-20(9-7-18)34-23(24,25)26/h2-9,19,31H,10-15H2,1H3,(H3,27,28,30)/t22-/m0/s1

> <INCHI_KEY>
VAFLFWYZIBQDBB-QFIPXVFZSA-N

> <FORMULA>
C23H28F3N3O5

> <MOLECULAR_WEIGHT>
483.488

> <EXACT_MASS>
483.198105503

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.749631711375066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-2-methyl-3-(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)propyl]urea

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.345500194

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14585115147759

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.847483189633817

> <JCHEM_PKA_STRONGEST_BASIC>
5.510423727638374

> <JCHEM_POLAR_SURFACE_AREA>
106.28

> <JCHEM_REFRACTIVITY>
114.6753

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-2-methyl-3-(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)propylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01972

> <NAME>
DM-6706

$$$$