Mrv1652301121721412D          

 28 29  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    4.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -1.8973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5675   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -3.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2326   -2.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -3.7480    0.0000 N   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  6 11  1  0  0  0  0
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  9 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002053

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN2O2.CH4O3S/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;1-5(2,3)4/h1-8,16-17,21H,9-11H2,(H2,20,22);1H3,(H,2,3,4)/t16-,17+;/m1./s1

> <INCHI_KEY>
ZSMXMVUVWUFIPK-PPPUBMIESA-N

> <FORMULA>
C19H23FN2O5S

> <MOLECULAR_WEIGHT>
410.46

> <EXACT_MASS>
410.131171186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <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; methanesulfonic acid

> <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; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002053

> <NAME>
Raxatrigine Mesylate

> <DRUG_DRUGBANK_ID>
DB11706

> <DRUG_NAME>
Vixotrigine

> <CAS_NUMBER>
934240-35-4

> <UNII>
JT4TDV7491

$$$$