Mrv1652310201622412D          

 23 25  0  0  1  0            999 V2000
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11706

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)[C@@H]1CC[C@@H](N1)C1=CC=C(OCC2=CC=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1

> <INCHI_KEY>
JESCETIFNOFKEU-SJORKVTESA-N

> <FORMULA>
C18H19FN2O2

> <MOLECULAR_WEIGHT>
314.36

> <EXACT_MASS>
314.143056023

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.018700033599856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R)-5-{4-[(2-fluorophenyl)methoxy]phenyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.589659952666666

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.68741114546481

> <JCHEM_PKA_STRONGEST_BASIC>
8.837101424851777

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
85.46149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-5-{4-[(2-fluorophenyl)methoxy]phenyl}pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11706

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vixotrigine

> <SYNONYMS>
Raxatrigine; Vixotrigine

> <SALTS>
Raxatrigine Hydrochloride; Raxatrigine Mesylate

$$$$