
 CHEMBL321343

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.8544    0.9005   -5.3073 C   0  0  0  0  0
    4.3149    0.8874   -5.2727 N   0  0  0  0  0
    4.8664    2.0228   -4.5233 C   0  0  0  0  0
    4.7113    1.9003   -3.0035 C   0  0  0  0  0
    5.3187    0.5874   -2.4657 C   0  0  0  0  0
    4.6972   -0.5727   -3.2592 C   0  0  0  0  0
    4.8530   -0.3862   -4.7711 C   0  0  0  0  0
    6.8396    0.6051   -2.4104 C   0  0  0  0  0
    7.6301    1.7246   -2.1823 C   0  0  0  0  0
    8.9455    1.3484   -2.1595 N   0  0  0  0  0
    9.0453   -0.0038   -2.3459 C   0  0  0  0  0
    7.7541   -0.4972   -2.5099 C   0  0  0  0  0
    7.5074   -1.8139   -2.7284 N   0  0  0  0  0
    8.5855   -2.6171   -2.8217 C   0  0  0  0  0
    9.8933   -2.1822   -2.6319 C   0  0  0  0  0
   10.1554   -0.8380   -2.3822 C   0  0  0  0  0
    8.2622   -3.9443   -3.1544 N   0  0  0  0  0
    9.1362   -4.9290   -3.5548 C   0  0  0  0  0
   10.3489   -4.8108   -3.6763 O   0  0  0  0  0
    8.5673   -6.2430   -3.9573 C   0  0  0  0  0
    9.1414   -6.8450   -5.0923 C   0  0  0  0  0
    8.7728   -8.1340   -5.4912 C   0  0  0  0  0
    7.8298   -8.8512   -4.7572 C   0  0  0  0  0
    7.2458   -8.2767   -3.6293 C   0  0  0  0  0
    7.6195   -6.9784   -3.2442 C   0  0  0  0  0
    6.9948   -6.4411   -2.0624 N   0  0  0  0  0
    7.2811   -6.9678   -0.9812 O   0  0  0  0  0
    6.1815   -5.5244   -2.2376 O   0  0  0  0  0
    2.4798    0.0870   -5.9383 H   0  0  0  0  0
    2.4921    1.8321   -5.7566 H   0  0  0  0  0
    2.3937    0.8017   -4.3196 H   0  0  0  0  0
    4.4045    2.9577   -4.8646 H   0  0  0  0  0
    5.9299    2.1191   -4.7761 H   0  0  0  0  0
    5.1509    2.7790   -2.5192 H   0  0  0  0  0
    3.6452    1.9302   -2.7440 H   0  0  0  0  0
    4.9947    0.4803   -1.4206 H   0  0  0  0  0
    5.1054   -1.5408   -2.9578 H   0  0  0  0  0
    3.6286   -0.6313   -3.0139 H   0  0  0  0  0
    5.9148   -0.4429   -5.0411 H   0  0  0  0  0
    4.3767   -1.2246   -5.2945 H   0  0  0  0  0
    7.3700    2.7637   -2.0323 H   0  0  0  0  0
    9.7293    1.9710   -2.0194 H   0  0  0  0  0
   10.7359   -2.8618   -2.6679 H   0  0  0  0  0
   11.1662   -0.4739   -2.2419 H   0  0  0  0  0
    7.2565   -4.0868   -3.1797 H   0  0  0  0  0
    9.9036   -6.3139   -5.6634 H   0  0  0  0  0
    9.2405   -8.5831   -6.3655 H   0  0  0  0  0
    7.5614   -9.8617   -5.0593 H   0  0  0  0  0
    6.5189   -8.8447   -3.0515 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
 10 42  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 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  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 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL321343

>  <PubChem CID>
11003379

>  <Formula>
C20H21N5O3

>  <Molecular Weight>
379.420000

>  <IUPAC Name>
N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-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=CC=C4[N+](=O)[O-]

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

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

>  <InChI Key>
FXZBOGLCSOPCIH-UHFFFAOYSA-N

