
 CHEMBL104692

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.6799   -1.0099   -3.4402 C   0  0  0  0  0
    2.0498   -1.3552   -3.7999 N   0  0  0  0  0
    2.8411   -0.1977   -4.2287 C   0  0  0  0  0
    3.2087    0.7523   -3.0893 C   0  0  0  0  0
    3.9603    0.0360   -1.9556 C   0  0  0  0  0
    3.2296   -1.2551   -1.5594 C   0  0  0  0  0
    2.7415   -2.0995   -2.7437 C   0  0  0  0  0
    5.4435   -0.0787   -2.2453 C   0  0  0  0  0
    6.3225    0.9971   -2.2222 C   0  0  0  0  0
    7.5745    0.5573   -2.5570 N   0  0  0  0  0
    7.5474   -0.7947   -2.7767 C   0  0  0  0  0
    6.2395   -1.2211   -2.5647 C   0  0  0  0  0
    5.8827   -2.5232   -2.6591 N   0  0  0  0  0
    6.8632   -3.3940   -2.9579 C   0  0  0  0  0
    8.1755   -3.0233   -3.2248 C   0  0  0  0  0
    8.5531   -1.6849   -3.1362 C   0  0  0  0  0
    6.4152   -4.7233   -2.9601 N   0  0  0  0  0
    7.1867   -5.8609   -2.9819 C   0  0  0  0  0
    8.4144   -5.8763   -3.0148 O   0  0  0  0  0
    6.4801   -7.1831   -2.9300 C   0  0  0  0  0
    7.2876   -8.3344   -2.8620 C   0  0  0  0  0
    6.7269   -9.6139   -2.8354 C   0  0  0  0  0
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    5.0862   -7.3374   -2.9617 C   0  0  0  0  0
    4.7421  -11.0950   -2.8627 N   0  0  0  0  0
    3.5048  -11.1751   -2.8874 O   0  0  0  0  0
    5.5099  -12.0658   -2.8332 O   0  0  0  0  0
    0.1012   -1.9188   -3.2399 H   0  0  0  0  0
    0.1813   -0.5063   -4.2759 H   0  0  0  0  0
    0.6118   -0.3643   -2.5596 H   0  0  0  0  0
    2.3012    0.3556   -5.0070 H   0  0  0  0  0
    3.7583   -0.5577   -4.7126 H   0  0  0  0  0
    3.7979    1.5863   -3.4898 H   0  0  0  0  0
    2.2946    1.2014   -2.6809 H   0  0  0  0  0
    3.9046    0.6945   -1.0746 H   0  0  0  0  0
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    3.5779   -2.6208   -3.2132 H   0  0  0  0  0
    2.0970   -2.9039   -2.3662 H   0  0  0  0  0
    6.1524    2.0430   -2.0014 H   0  0  0  0  0
    8.4015    1.1361   -2.6192 H   0  0  0  0  0
    8.9303   -3.7484   -3.5051 H   0  0  0  0  0
    9.5729   -1.3704   -3.3239 H   0  0  0  0  0
    5.4211   -4.7658   -2.8043 H   0  0  0  0  0
    8.3736   -8.2406   -2.8348 H   0  0  0  0  0
    7.3866  -10.4787   -2.7908 H   0  0  0  0  0
    3.4295   -8.7157   -2.9607 H   0  0  0  0  0
    4.4113   -6.4895   -3.0211 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 18 19  2  0  0  0
 20 21  2  0  0  0
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M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL104692

>  <PubChem CID>
10872581

>  <Formula>
C20H21N5O3

>  <Molecular Weight>
379.420000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H21N5O3/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-20(26)14-2-4-15(5-3-14)25(27)28/h2-7,12-13,21H,8-11H2,1H3,(H,22,23,26)

>  <InChI Key>
JAYOKUDGYAUIEC-UHFFFAOYSA-N

