
 CHEMBL104720

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.1511    0.1695    0.3290 C   0  0  0  0  0
    2.5651    0.4995    0.1806 N   0  0  0  0  0
    3.4349   -0.6817    0.2489 C   0  0  0  0  0
    3.4061   -1.5576   -1.0056 C   0  0  0  0  0
    3.7181   -0.7595   -2.2815 C   0  0  0  0  0
    2.8002    0.4758   -2.3304 C   0  0  0  0  0
    2.8293    1.2861   -1.0282 C   0  0  0  0  0
    5.1930   -0.4482   -2.4501 C   0  0  0  0  0
    5.7905    0.7939   -2.6040 C   0  0  0  0  0
    7.1415    0.6242   -2.7445 N   0  0  0  0  0
    7.4448   -0.7096   -2.7441 C   0  0  0  0  0
    6.2524   -1.4064   -2.5643 C   0  0  0  0  0
    6.1941   -2.7645   -2.5425 N   0  0  0  0  0
    7.3640   -3.3994   -2.7646 C   0  0  0  0  0
    8.5889   -2.7553   -2.9141 C   0  0  0  0  0
    8.6578   -1.3652   -2.8966 C   0  0  0  0  0
    7.2438   -4.7933   -2.8371 N   0  0  0  0  0
    8.1650   -5.6559   -3.3805 C   0  0  0  0  0
    9.2080   -5.3472   -3.9440 O   0  0  0  0  0
    7.7899   -7.1023   -3.2889 C   0  0  0  0  0
    8.0077   -8.0245   -4.4626 C   0  0  0  0  0
    8.8974   -8.1333   -3.2620 C   0  0  0  0  0
    0.5499    1.0854    0.3621 H   0  0  0  0  0
    0.9766   -0.3472    1.2793 H   0  0  0  0  0
    0.7656   -0.4601   -0.4785 H   0  0  0  0  0
    3.1721   -1.2892    1.1242 H   0  0  0  0  0
    4.4637   -0.3451    0.4299 H   0  0  0  0  0
    4.1011   -2.3948   -0.8764 H   0  0  0  0  0
    2.4106   -2.0091   -1.1069 H   0  0  0  0  0
    3.4531   -1.3918   -3.1412 H   0  0  0  0  0
    3.0598    1.1254   -3.1750 H   0  0  0  0  0
    1.7714    0.1418   -2.5177 H   0  0  0  0  0
    3.8071    1.7649   -0.9065 H   0  0  0  0  0
    2.1179    2.1184   -1.1012 H   0  0  0  0  0
    5.3743    1.7921   -2.6310 H   0  0  0  0  0
    7.8126    1.3687   -2.8755 H   0  0  0  0  0
    9.5130   -3.3063   -3.0374 H   0  0  0  0  0
    9.5974   -0.8403   -3.0274 H   0  0  0  0  0
    6.3269   -5.1300   -2.5843 H   0  0  0  0  0
    6.9285   -7.3198   -2.6645 H   0  0  0  0  0
    8.4353   -7.6100   -5.3727 H   0  0  0  0  0
    7.2927   -8.8196   -4.6359 H   0  0  0  0  0
    8.7826   -8.9883   -2.6094 H   0  0  0  0  0
    9.9233   -7.7919   -3.3629 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  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 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL104720

>  <PubChem CID>
11011968

>  <Formula>
C17H22N4O

>  <Molecular Weight>
298.390000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4CC4

>  <Isomeric SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4CC4

>  <InChI Std. ID>
InChI=1S/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)

>  <InChI Key>
LVNGFTRMMWFHRF-UHFFFAOYSA-N

