
 CHEMBL449406

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9702   -0.1441   -4.5580 C   0  0  0  0  0
    1.7467   -0.6597   -3.3824 C   0  0  0  0  0
    1.9733    0.1479   -2.2596 C   0  0  0  0  0
    2.6770   -0.3450   -1.1569 C   0  0  0  0  0
    3.1573   -1.6534   -1.1605 C   0  0  0  0  0
    2.9143   -2.4698   -2.2685 C   0  0  0  0  0
    2.2080   -1.9819   -3.3731 C   0  0  0  0  0
    3.3011   -3.8950   -2.2319 C   0  0  0  0  0
    2.4342   -4.7347   -2.4357 O   0  0  0  0  0
    4.6369   -4.1259   -2.0016 N   0  0  0  0  0
    5.2287   -5.3852   -1.8419 C   0  0  0  0  0
    6.5420   -5.4125   -2.1424 N   0  0  0  0  0
    7.1361   -6.6286   -2.0408 C   0  0  0  0  0
    6.4775   -7.7569   -1.5682 C   0  0  0  0  0
    5.1357   -7.7140   -1.2042 C   0  0  0  0  0
    4.5079   -6.4823   -1.3762 C   0  0  0  0  0
    7.3820   -8.7861   -1.5800 N   0  0  0  0  0
    8.5716   -8.3586   -2.1151 C   0  0  0  0  0
    8.4568   -7.0139   -2.4307 C   0  0  0  0  0
    9.4439   -6.1011   -3.1204 C   0  0  0  0  0
   10.9156   -6.3310   -2.7549 C   0  0  0  0  0
   11.5897   -7.4531   -3.5488 C   0  0  0  0  0
   11.3739   -7.3127   -4.9937 N   0  0  0  0  0
    9.9401   -7.3028   -5.3109 C   0  0  0  0  0
    9.2525   -6.1130   -4.6443 C   0  0  0  0  0
   12.0494   -8.3888   -5.7192 C   0  0  0  0  0
    0.8499    0.9433   -4.5112 H   0  0  0  0  0
   -0.0246   -0.5997   -4.5801 H   0  0  0  0  0
    1.4932   -0.3768   -5.4914 H   0  0  0  0  0
    1.5905    1.1663   -2.2307 H   0  0  0  0  0
    2.8293    0.2879   -0.2857 H   0  0  0  0  0
    3.6706   -2.0435   -0.2855 H   0  0  0  0  0
    2.0072   -2.6404   -4.2162 H   0  0  0  0  0
    5.3024   -3.3837   -2.1660 H   0  0  0  0  0
    4.5989   -8.5809   -0.8401 H   0  0  0  0  0
    3.4573   -6.3952   -1.1168 H   0  0  0  0  0
    7.1838   -9.7329   -1.2853 H   0  0  0  0  0
    9.3787   -9.0629   -2.2455 H   0  0  0  0  0
    9.1998   -5.0856   -2.7746 H   0  0  0  0  0
   11.0268   -6.5195   -1.6803 H   0  0  0  0  0
   11.4637   -5.4013   -2.9624 H   0  0  0  0  0
   12.6657   -7.4098   -3.3372 H   0  0  0  0  0
   11.2460   -8.4313   -3.1974 H   0  0  0  0  0
    9.8027   -7.2066   -6.3951 H   0  0  0  0  0
    9.4596   -8.2427   -5.0105 H   0  0  0  0  0
    9.6721   -5.1872   -5.0604 H   0  0  0  0  0
    8.1871   -6.1141   -4.9064 H   0  0  0  0  0
   11.6622   -9.3780   -5.4488 H   0  0  0  0  0
   13.1260   -8.3725   -5.5166 H   0  0  0  0  0
   11.9323   -8.2566   -6.8005 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL449406

>  <PubChem CID>
10926112

>  <Formula>
C21H24N4O

>  <Molecular Weight>
348.450000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1)C(=O)NC2=NC3=C(C=C2)NC=C3C4CCN(CC4)C

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C(=O)NC2=NC3=C(C=C2)NC=C3C4CCN(CC4)C

>  <InChI Std. ID>
InChI=1S/C21H24N4O/c1-14-4-3-5-16(12-14)21(26)24-19-7-6-18-20(23-19)17(13-22-18)15-8-10-25(2)11-9-15/h3-7,12-13,15,22H,8-11H2,1-2H3,(H,23,24,26)

>  <InChI Key>
JZEMGYDWCXCAQQ-UHFFFAOYSA-N

