5745207
  -OEChem-10061700073D

 41 42  0     1  0  0  0  0  0999 V2000
    4.4414   -2.1269    0.2250 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    0.2357    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -0.4513   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    0.8185    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -1.5305   -0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -0.4100    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6762    0.6569    0.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0691   -0.2383    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.9516   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.2133    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -0.5327   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.0803    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.3733    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -0.3728   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -0.4700   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.0818   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    0.1223   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.9292   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    1.3642   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -0.7364    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    1.5570   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    0.5068   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -1.2586   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -0.6996    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    0.4224    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    1.5796    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4456    1.8272   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    2.7684    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.2579   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    0.4461    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.8836   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.7269    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.6164   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.5698   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -1.1288   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312    2.1904   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -1.5422    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448   -2.3503   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -1.5541    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    2.5251   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    0.6570   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 37  1  0  0  0  0
  5 38  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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 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06649

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NCC1=CC=C(OCC2=CC=CC=C2F)C=C1)C(N)=O

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

> <INCHI_KEY>
BHJIBOFHEFDSAU-LBPRGKRZSA-N

> <FORMULA>
C17H19FN2O2

> <MOLECULAR_WEIGHT>
302.349

> <EXACT_MASS>
302.143056023

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.351277942456235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.4809033706666663

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.758343945166413

> <JCHEM_PKA_STRONGEST_BASIC>
7.930603195980752

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
82.99890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ralfinamide

> <JCHEM_VEBER_RULE>
0

$$$$