Mrv1652301121721412D          

 24 25  0  0  1  0            999 V2000
   -1.1044    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    4.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -1.8973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9920   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -3.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3429   -2.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -3.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    2.6402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    0.0000    0.0000 Cl  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
 10 11  1  0  0  0  0
 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>
DBSALT002054

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN2O2.ClH/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);1H/t16-,17+;/m1./s1

> <INCHI_KEY>
HEPUBAGOKRIZEO-PPPUBMIESA-N

> <FORMULA>
C18H20ClFN2O2

> <MOLECULAR_WEIGHT>
350.82

> <EXACT_MASS>
350.1197338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7899126010013

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002054

> <NAME>
Raxatrigine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11706

> <DRUG_NAME>
Vixotrigine

> <CAS_NUMBER>
934240-31-0

> <UNII>
7L3OLR4M8T

$$$$