
 CHEMBL484497

 44 48  0  0  0  0  0  0  0  0999 V2000
   -1.5512   -0.5371   -1.1666 C   0  0  0  0  0
   -0.9203    0.7024   -1.1255 C   0  0  0  0  0
    0.4764    0.7772   -1.1159 C   0  0  0  0  0
    1.2648   -0.3843   -1.1452 C   0  0  0  0  0
    0.6112   -1.6225   -1.1878 C   0  0  0  0  0
   -0.7860   -1.6988   -1.1986 C   0  0  0  0  0
    2.6736   -0.2867   -1.1262 N   0  0  0  0  0
    3.6505   -1.3262   -1.1221 C   0  0  0  0  0
    3.4700   -2.5346   -1.1491 O   0  0  0  0  0
    4.8562   -0.6639   -1.0719 N   0  0  0  0  0
    6.1745   -1.1251   -1.0266 C   0  0  0  0  0
    6.5099   -2.4814   -1.0481 C   0  0  0  0  0
    7.8513   -2.8661   -0.9967 C   0  0  0  0  0
    8.8557   -1.9021   -0.9222 C   0  0  0  0  0
    8.5229   -0.5470   -0.9005 C   0  0  0  0  0
    7.1876   -0.1434   -0.9533 C   0  0  0  0  0
    6.9126    1.2425   -0.9374 N   0  0  0  0  0
    5.6807    1.6310   -0.9939 C   0  0  0  0  0
    4.5520    0.6484   -1.0530 C   0  0  0  0  0
    3.2905    0.9584   -1.0824 N   0  0  0  0  0
    5.2642    2.9478   -1.0076 N   0  0  0  0  0
    6.0649    4.0783   -0.9794 C   0  0  0  0  0
    7.2890    4.0925   -0.9811 O   0  0  0  0  0
    5.3363    5.3807   -1.0019 C   0  0  0  0  0
    4.0590    5.5359   -0.4466 C   0  0  0  0  0
    3.4213    6.7765   -0.5224 C   0  0  0  0  0
    4.0483    7.8653   -1.1290 C   0  0  0  0  0
    5.3301    7.7184   -1.6579 C   0  0  0  0  0
    5.9734    6.4816   -1.5922 C   0  0  0  0  0
    1.5150    7.0019    0.2795 I   0  0  0  0  0
   -2.6363   -0.5989   -1.1735 H   0  0  0  0  0
   -1.5130    1.6132   -1.0997 H   0  0  0  0  0
    0.9399    1.7594   -1.0820 H   0  0  0  0  0
    1.1634   -2.5572   -1.2136 H   0  0  0  0  0
   -1.2725   -2.6708   -1.2313 H   0  0  0  0  0
    5.7496   -3.2554   -1.1058 H   0  0  0  0  0
    8.1126   -3.9218   -1.0153 H   0  0  0  0  0
    9.8996   -2.2034   -0.8821 H   0  0  0  0  0
    9.3057    0.2060   -0.8441 H   0  0  0  0  0
    4.2633    3.0671   -1.1017 H   0  0  0  0  0
    3.5684    4.7145    0.0663 H   0  0  0  0  0
    3.5572    8.8338   -1.1891 H   0  0  0  0  0
    5.8303    8.5661   -2.1209 H   0  0  0  0  0
    6.9756    6.3761   -2.0064 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7 20  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL484497

>  <PubChem CID>
44586054

>  <Formula>
C22H14IN5O2

>  <Molecular Weight>
507.291000

>  <IUPAC Name>
3-iodo-N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C(=O)N3C4=CC=CC=C4N=C(C3=N2)NC(=O)C5=CC(=CC=C5)I

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C(=O)N3C4=CC=CC=C4N=C(C3=N2)NC(=O)C5=CC(=CC=C5)I

>  <InChI Std. ID>
InChI=1S/C22H14IN5O2/c23-15-8-6-7-14(13-15)21(29)25-19-20-26-28(16-9-2-1-3-10-16)22(30)27(20)18-12-5-4-11-17(18)24-19/h1-13H,(H,24,25,29)

>  <InChI Key>
AUKCJGDVUGSSLX-UHFFFAOYSA-N

