
 CHEMBL105743

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.2554    3.9192   -2.6660 C   0  0  0  0  0
    4.6954    3.6842   -2.6891 N   0  0  0  0  0
    5.2471    3.4831   -1.3465 C   0  0  0  0  0
    4.9759    2.1030   -0.7378 C   0  0  0  0  0
    5.2860    0.9298   -1.6826 C   0  0  0  0  0
    4.7294    1.1981   -3.0847 C   0  0  0  0  0
    5.0783    2.5967   -3.5965 C   0  0  0  0  0
    6.7389    0.5074   -1.6995 C   0  0  0  0  0
    7.8746    1.3000   -1.6838 C   0  0  0  0  0
    8.9797    0.4898   -1.6616 N   0  0  0  0  0
    8.5955   -0.8252   -1.6722 C   0  0  0  0  0
    7.2068   -0.8461   -1.7302 C   0  0  0  0  0
    6.4920   -1.9987   -1.7894 N   0  0  0  0  0
    7.2164   -3.1366   -1.7360 C   0  0  0  0  0
    8.6046   -3.1805   -1.6583 C   0  0  0  0  0
    9.3408   -1.9984   -1.6347 C   0  0  0  0  0
    6.4332   -4.2954   -1.8183 N   0  0  0  0  0
    6.8238   -5.5893   -1.5655 C   0  0  0  0  0
    7.8899   -5.9556   -1.0861 O   0  0  0  0  0
    5.8012   -6.6172   -1.8789 C   0  0  0  0  0
    5.0928   -6.5764   -3.0867 C   0  0  0  0  0
    4.1734   -7.5841   -3.3827 C   0  0  0  0  0
    3.9600   -8.6237   -2.4765 C   0  0  0  0  0
    4.6691   -8.6665   -1.2749 C   0  0  0  0  0
    5.5977   -7.6673   -0.9790 C   0  0  0  0  0
    2.8843    4.1300   -3.6759 H   0  0  0  0  0
    3.0253    4.8066   -2.0634 H   0  0  0  0  0
    2.6854    3.0770   -2.2603 H   0  0  0  0  0
    4.8712    4.2569   -0.6648 H   0  0  0  0  0
    6.3245    3.6652   -1.3927 H   0  0  0  0  0
    5.5343    2.0019    0.2011 H   0  0  0  0  0
    3.9131    2.0523   -0.4659 H   0  0  0  0  0
    4.7337    0.0666   -1.2814 H   0  0  0  0  0
    5.0916    0.4469   -3.7979 H   0  0  0  0  0
    3.6372    1.0899   -3.0581 H   0  0  0  0  0
    6.1587    2.6579   -3.7780 H   0  0  0  0  0
    4.6146    2.7499   -4.5794 H   0  0  0  0  0
    8.0058    2.3718   -1.6762 H   0  0  0  0  0
    9.9379    0.8114   -1.6326 H   0  0  0  0  0
    9.1458   -4.1197   -1.6418 H   0  0  0  0  0
   10.4228   -2.0029   -1.5868 H   0  0  0  0  0
    5.4571   -4.0935   -1.9858 H   0  0  0  0  0
    5.2762   -5.7901   -3.8143 H   0  0  0  0  0
    3.6335   -7.5681   -4.3266 H   0  0  0  0  0
    3.2477   -9.4110   -2.7119 H   0  0  0  0  0
    4.5078   -9.4822   -0.5752 H   0  0  0  0  0
    6.1640   -7.7099   -0.0508 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
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 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL105743

>  <PubChem CID>
11067619

>  <Formula>
C20H22N4O

>  <Molecular Weight>
334.423000

>  <IUPAC Name>
N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)

>  <InChI Key>
DNVFWFHVRZWNQC-UHFFFAOYSA-N

