
 CHEMBL445067

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.4602   -1.7031   -2.9553 C   0  0  0  0  0
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    4.8203    0.7860   -2.8429 C   0  0  0  0  0
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    6.4439    4.9251   -3.0005 C   0  0  0  0  0
    7.3242    4.2493   -3.5126 O   0  0  0  0  0
    6.4750    6.2742   -2.7358 N   0  0  0  0  0
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    9.3845    9.2526   -3.2029 C   0  0  0  0  0
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    7.1764    8.5458   -2.4977 C   0  0  0  0  0
    5.9420    8.8987   -1.9144 N   0  0  0  0  0
    5.0431    7.9840   -1.7467 C   0  0  0  0  0
    5.2887    6.5652   -2.1639 C   0  0  0  0  0
    4.4550    5.5789   -2.0139 N   0  0  0  0  0
    3.8042    8.2060   -1.1796 N   0  0  0  0  0
    3.3087    9.4283   -0.7302 C   0  0  0  0  0
    3.9250   10.4906   -0.7943 O   0  0  0  0  0
    1.8867    9.3397   -0.1339 C   0  0  0  0  0
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    2.7191   10.2132    3.5317 C   0  0  0  0  0
    1.6558    9.6135    4.2002 C   0  0  0  0  0
    0.6858    8.9231    3.4789 C   0  0  0  0  0
    0.7800    8.8309    2.0882 C   0  0  0  0  0
    0.9499   10.3234   -0.8357 C   0  0  0  0  0
    0.2627    9.9221   -1.9945 C   0  0  0  0  0
   -0.5635   10.8157   -2.6797 C   0  0  0  0  0
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    0.7978   11.6481   -0.3954 C   0  0  0  0  0
    2.7973   -2.5649   -2.8316 H   0  0  0  0  0
    4.4456   -1.9866   -2.5719 H   0  0  0  0  0
    3.5049   -1.4659   -4.0238 H   0  0  0  0  0
    1.7993    1.5425   -1.5123 H   0  0  0  0  0
    2.7277    3.8118   -1.6428 H   0  0  0  0  0
    6.3661    2.1766   -3.3056 H   0  0  0  0  0
    5.4433   -0.0402   -3.1687 H   0  0  0  0  0
    8.9678    5.9459   -3.8367 H   0  0  0  0  0
   10.6386    7.7309   -4.0690 H   0  0  0  0  0
   10.1297   10.0377   -3.3047 H   0  0  0  0  0
    7.9172   10.5542   -2.3058 H   0  0  0  0  0
    3.2183    7.3846   -1.0867 H   0  0  0  0  0
    1.5090    8.3328   -0.3684 H   0  0  0  0  0
    3.6483   10.6283    1.6543 H   0  0  0  0  0
    3.4708   10.7663    4.0900 H   0  0  0  0  0
    1.5778    9.6953    5.2810 H   0  0  0  0  0
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   -0.1389   13.5593   -0.7232 H   0  0  0  0  0
    1.3351   12.0086    0.4793 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
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 38 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL445067

>  <PubChem CID>
11511703

>  <Formula>
C30H23N5O3

>  <Molecular Weight>
501.546000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C(=O)N3C4=CC=CC=C4N=C(C3=N2)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C(=O)N3C4=CC=CC=C4N=C(C3=N2)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H23N5O3/c1-38-23-18-16-22(17-19-23)35-30(37)34-25-15-9-8-14-24(25)31-27(28(34)33-35)32-29(36)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-19,26H,1H3,(H,31,32,36)

>  <InChI Key>
BVZYBSKEJKEJOJ-UHFFFAOYSA-N

