Mrv1909 06022115442D          

 36 39  0  0  1  0            999 V2000
   -1.7827    0.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0683    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.9718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4992   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -1.3831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0670   -0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    1.5008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.4965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    1.9120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -2.2154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -0.9758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.8004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    1.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    1.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3691    0.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  6  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  1  0  0  0
  1 31  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01398

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](OC[C@]1(CC[C@]2(CN1)NC(=O)C[C@@H]2O)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H26F6N2O3/c1-15(16-9-18(24(26,27)28)11-19(10-16)25(29,30)31)36-14-23(17-5-3-2-4-6-17)8-7-22(13-32-23)20(34)12-21(35)33-22/h2-6,9-11,15,20,32,34H,7-8,12-14H2,1H3,(H,33,35)/t15-,20+,22-,23-/m1/s1

> <INCHI_KEY>
FCWJCWUZMPITLV-OYGALRCHSA-N

> <FORMULA>
C25H26F6N2O3

> <MOLECULAR_WEIGHT>
516.484

> <EXACT_MASS>
516.184761683

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0055670268865955

> <JCHEM_AVERAGE_POLARIZABILITY>
46.37785384326592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-4-hydroxy-8-phenyl-1,7-diazaspiro[4.5]decan-2-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.084102888

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.26736910842917

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.98346811619987

> <JCHEM_PKA_STRONGEST_BASIC>
7.850999550197281

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
119.48530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-4-hydroxy-8-phenyl-1,7-diazaspiro[4.5]decan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01398

> <NAME>
Rolapitant metabolite M19

> <CAS_NUMBER>
2238886-63-8

> <UNII>
EFL393CK3S

$$$$