
 CHEMBL301388

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.1471    0.4775    6.0765 C   0  0  0  0  0
    4.0839    0.5764    5.0401 C   0  0  0  0  0
    4.1506   -0.3784    4.0051 C   0  0  0  0  0
    3.2375   -1.4464    4.0627 C   0  0  0  0  0
    2.3152   -1.5453    5.1034 C   0  0  0  0  0
    2.2600   -0.5919    6.1092 C   0  0  0  0  0
    1.4662   -2.5813    5.1315 F   0  0  0  0  0
    5.1457   -0.2706    2.9111 C   0  0  0  0  0
    5.5270    0.9664    2.3593 C   0  0  0  0  0
    6.4795    1.0747    1.3441 C   0  0  0  0  0
    7.0759   -0.0753    0.8285 C   0  0  0  0  0
    6.7228   -1.3210    1.3562 C   0  0  0  0  0
    5.7720   -1.4152    2.3819 C   0  0  0  0  0
    8.1224   -0.0164   -0.2287 C   0  0  0  0  0
    8.9569   -0.9103   -0.3071 O   0  0  0  0  0
    8.0770    1.0693   -1.0774 N   0  0  0  0  0
    9.0606    1.2759   -2.1229 C   0  0  0  0  0
    9.7849    2.6113   -1.9535 C   0  0  0  0  0
   10.6310    2.6592   -0.6746 C   0  0  0  0  0
   11.4446    3.9524   -0.5416 C   0  0  0  0  0
   10.6103    5.1987   -0.4149 C   0  0  0  0  0
   10.6936    6.2161   -1.3616 C   0  0  0  0  0
    9.9764    7.3615   -1.3141 N   0  0  0  0  0
    9.1389    7.5089   -0.2665 C   0  0  0  0  0
    8.9849    6.5640    0.7336 C   0  0  0  0  0
    9.7353    5.3940    0.6573 C   0  0  0  0  0
    4.9742    2.1081    2.7991 F   0  0  0  0  0
    3.1174    1.2360    6.8547 H   0  0  0  0  0
    4.7729    1.4198    5.0567 H   0  0  0  0  0
    3.2181   -2.2158    3.2963 H   0  0  0  0  0
    1.5304   -0.6883    6.9065 H   0  0  0  0  0
    6.7525    2.0670    1.0025 H   0  0  0  0  0
    7.1946   -2.2272    0.9778 H   0  0  0  0  0
    5.5442   -2.4042    2.7768 H   0  0  0  0  0
    7.2771    1.6868   -1.0660 H   0  0  0  0  0
    8.5139    1.2737   -3.0719 H   0  0  0  0  0
    9.7796    0.4507   -2.1494 H   0  0  0  0  0
    9.0466    3.4220   -1.9451 H   0  0  0  0  0
   10.4326    2.7722   -2.8236 H   0  0  0  0  0
   11.3303    1.8137   -0.6782 H   0  0  0  0  0
    9.9892    2.5302    0.2047 H   0  0  0  0  0
   12.1240    4.0384   -1.3990 H   0  0  0  0  0
   12.0869    3.8824    0.3455 H   0  0  0  0  0
   11.3604    6.1393   -2.2166 H   0  0  0  0  0
    8.5781    8.4390   -0.2497 H   0  0  0  0  0
    8.2999    6.7371    1.5559 H   0  0  0  0  0
    9.6375    4.6430    1.4368 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301388

>  <PubChem CID>
44296856

>  <Formula>
C22H20F2N2O

>  <Molecular Weight>
366.412000

>  <IUPAC Name>
3-fluoro-4-(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)benzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)F)C2=C(C=C(C=C2)C(=O)NCCCCC3=CN=CC=C3)F

>  <Isomeric SMILES>
C1=CC(=CC(=C1)F)C2=C(C=C(C=C2)C(=O)NCCCCC3=CN=CC=C3)F

>  <InChI Std. ID>
InChI=1S/C22H20F2N2O/c23-19-8-3-7-17(13-19)20-10-9-18(14-21(20)24)22(27)26-12-2-1-5-16-6-4-11-25-15-16/h3-4,6-11,13-15H,1-2,5,12H2,(H,26,27)

>  <InChI Key>
FIHVQBIFQYZDEJ-UHFFFAOYSA-N

