131682
  -OEChem-10051723533D

 41 42  0     1  0  0  0  0  0999 V2000
    7.0081   -1.7733    0.3238 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.1861    0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -0.3315   -1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    0.7602    0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420   -1.6148   -0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -0.4844    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207    0.5564    0.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1833   -0.3056    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    1.8676    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.0308    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.4793   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.0239    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    0.1961    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.3139   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689   -0.4785   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -0.0051   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.1851   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -0.9049   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    1.4494   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.7280    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.6262   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014    0.5375   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.2679   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -0.8830    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1324    0.2109    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.4607    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269    1.7144    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175    2.6169    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583    2.2825   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.1692    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -0.7399   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    0.4598    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.4606   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    0.7220   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.0210   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -1.8947   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    2.3051   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -1.7323    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0179   -2.3856   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    2.6116   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8692    0.6750   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
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 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06654

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NEMGRZFTLSKBAP-LBPRGKRZSA-N/SDF?record_type=3d

> <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

$$$$