Mrv1652310201623292D          

 31 34  0  0  1  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  5 26  1  0  0  0  0
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 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12158

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC[C@@H](COC2=CC=C(F)C=N2)CN1C(=O)C1=CC(C)=CC=C1C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1

> <INCHI_KEY>
NPFDWHQSDBWQLH-QZTJIDSGSA-N

> <FORMULA>
C24H25FN4O2

> <MOLECULAR_WEIGHT>
420.488

> <EXACT_MASS>
420.196154224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27012816338804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2R,5R)-5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl]-4-methylphenyl}pyrimidine

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.202329908666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1995282910337253

> <JCHEM_POLAR_SURFACE_AREA>
68.21000000000001

> <JCHEM_REFRACTIVITY>
127.5416

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(2R,5R)-5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl]-4-methylphenyl}pyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12158

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Filorexant

> <SYNONYMS>
Filorexant

$$$$