Mrv1652303221715192D          

 22 23  0  0  0  0            999 V2000
    3.9317    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6443    1.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -0.2083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  8  1  0  0  0  0
  7  2  1  0  0  0  0
  8 16  1  0  0  0  0
  9  7  1  0  0  0  0
 10 13  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 21  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
  4 22  1  1  0  0  0
  8 15  2  0  0  0  0
 20 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06654

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
NEMGRZFTLSKBAP-LBPRGKRZSA-N

> <FORMULA>
C17H19FN2O2

> <MOLECULAR_WEIGHT>
302.349

> <EXACT_MASS>
302.143056023

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16223684689044

> <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

> <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>
safinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06654

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Safinamide

> <SYNONYMS>
Safinamida; Safinamide

> <PRODUCTS>
Onstryv; Xadago

> <SALTS>
Safinamide mesylate

$$$$