
 CHEMBL321562

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8303   -1.2678   -5.8752 C   0  0  0  0  0
    3.0977   -0.3463   -4.7706 N   0  0  0  0  0
    4.0518    0.6904   -5.1862 C   0  0  0  0  0
    4.2654    1.7066   -4.0640 C   0  0  0  0  0
    4.7448    1.0562   -2.7530 C   0  0  0  0  0
    3.8441   -0.1426   -2.4218 C   0  0  0  0  0
    3.6272   -1.0803   -3.6122 C   0  0  0  0  0
    6.2405    0.7976   -2.7373 C   0  0  0  0  0
    7.2112    1.7772   -2.8994 C   0  0  0  0  0
    8.4512    1.2010   -2.8063 N   0  0  0  0  0
    8.3188   -0.1471   -2.5897 C   0  0  0  0  0
    6.9569   -0.4229   -2.5276 C   0  0  0  0  0
    6.4824   -1.6738   -2.3166 N   0  0  0  0  0
    7.4000   -2.6560   -2.2665 C   0  0  0  0  0
    8.7727   -2.4409   -2.2963 C   0  0  0  0  0
    9.2725   -1.1493   -2.4451 C   0  0  0  0  0
    6.8343   -3.9323   -2.1920 N   0  0  0  0  0
    7.4342   -5.1290   -2.5021 C   0  0  0  0  0
    8.5950   -5.2528   -2.8885 O   0  0  0  0  0
    6.5967   -6.3642   -2.3592 C   0  0  0  0  0
    7.2923   -7.5878   -2.4123 C   0  0  0  0  0
    6.6289   -8.8022   -2.2434 C   0  0  0  0  0
    5.2588   -8.8080   -2.0129 C   0  0  0  0  0
    4.5478   -7.6065   -1.9827 C   0  0  0  0  0
    5.1986   -6.3794   -2.1817 C   0  0  0  0  0
    4.5242   -5.1830   -2.1839 O   0  0  0  0  0
    3.1591   -5.2326   -2.5934 C   0  0  0  0  0
    2.1070   -2.0331   -5.5711 H   0  0  0  0  0
    3.7374   -1.7721   -6.2268 H   0  0  0  0  0
    2.3822   -0.7333   -6.7197 H   0  0  0  0  0
    3.6522    1.2275   -6.0557 H   0  0  0  0  0
    5.0117    0.2521   -5.4897 H   0  0  0  0  0
    4.9592    2.4838   -4.4051 H   0  0  0  0  0
    3.3108    2.2155   -3.8705 H   0  0  0  0  0
    4.5852    1.7941   -1.9525 H   0  0  0  0  0
    4.2209   -0.7020   -1.5584 H   0  0  0  0  0
    2.8622    0.2437   -2.1151 H   0  0  0  0  0
    4.5496   -1.6033   -3.8841 H   0  0  0  0  0
    2.9058   -1.8464   -3.3050 H   0  0  0  0  0
    7.1195    2.8407   -3.0747 H   0  0  0  0  0
    9.3304    1.6863   -2.8959 H   0  0  0  0  0
    9.4772   -3.2594   -2.1981 H   0  0  0  0  0
   10.3381   -0.9532   -2.4749 H   0  0  0  0  0
    5.8301   -3.9191   -2.0554 H   0  0  0  0  0
    8.3675   -7.5981   -2.5784 H   0  0  0  0  0
    7.1860   -9.7343   -2.2790 H   0  0  0  0  0
    4.7411   -9.7507   -1.8577 H   0  0  0  0  0
    3.4808   -7.6568   -1.7847 H   0  0  0  0  0
    2.5240   -5.5791   -1.7738 H   0  0  0  0  0
    3.0237   -5.8530   -3.4879 H   0  0  0  0  0
    2.8502   -4.2154   -2.8482 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  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 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  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 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL321562

>  <PubChem CID>
11111280

>  <Formula>
C21H24N4O2

>  <Molecular Weight>
364.449000

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

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C21H24N4O2/c1-25-11-9-14(10-12-25)16-13-22-17-7-8-19(23-20(16)17)24-21(26)15-5-3-4-6-18(15)27-2/h3-8,13-14,22H,9-12H2,1-2H3,(H,23,24,26)

>  <InChI Key>
KAKUZBQFLJYLJD-UHFFFAOYSA-N

