Mrv1909 12231916472D          

 30 33  0  0  0  0            999 V2000
    0.6984    0.3456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0164    0.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6984    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    3.2289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -0.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -0.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -1.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -1.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -3.2289    0.0000 F   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
  1  3  1  0  0  0  0
  2  4  1  6  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
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
  1 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  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  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11951

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(OC[C@]2(C[C@H]2C(=O)NC2=NC=C(F)C=C2)C2=CC=CC(F)=C2)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1

> <INCHI_KEY>
MUGXRYIUWFITCP-PGRDOPGGSA-N

> <FORMULA>
C22H20F2N4O2

> <MOLECULAR_WEIGHT>
410.425

> <EXACT_MASS>
410.155432226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013937648120580987

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53907270550846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-{[(2,4-dimethylpyrimidin-5-yl)oxy]methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.34352123

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.117549683215545

> <JCHEM_PKA_STRONGEST_BASIC>
3.147300935732855

> <JCHEM_POLAR_SURFACE_AREA>
77.0

> <JCHEM_REFRACTIVITY>
107.9431

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11951

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lemborexant

> <SYNONYMS>
Lemborexant

> <PRODUCTS>
Dayvigo

$$$$