Mrv1652301121721412D          

 27 27  0  0  1  0            999 V2000
   -3.2151    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.1438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9296    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.5688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002034

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.C[C@H](NCC1=CC=C(OCC2=CC=CC(F)=C2)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1

> <INCHI_KEY>
YKOCHIUQOBQIAC-YDALLXLXSA-N

> <FORMULA>
C18H23FN2O5S

> <MOLECULAR_WEIGHT>
398.45

> <EXACT_MASS>
398.131171186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37595472974666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanamide; methanesulfonic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.4809033706666663

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.758401764545795

> <JCHEM_PKA_STRONGEST_BASIC>
7.930657410698511

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
82.99890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid; safinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002034

> <NAME>
Safinamide mesylate

> <DRUG_DRUGBANK_ID>
DB06654

> <DRUG_NAME>
Safinamide

> <CAS_NUMBER>
202825-46-5

> <UNII>
YS90V3DTX0

$$$$