
 CHEMBL484112

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.2167   -0.2725   -0.3342 C   0  0  0  0  0
    2.2857   -0.2034   -1.2694 O   0  0  0  0  0
    2.8936    1.0105   -1.4249 C   0  0  0  0  0
    2.5266    2.2005   -0.8030 C   0  0  0  0  0
    3.2474    3.3773   -1.0533 C   0  0  0  0  0
    4.3479    3.3895   -1.9244 C   0  0  0  0  0
    4.7012    2.1890   -2.5477 C   0  0  0  0  0
    3.9792    1.0143   -2.3004 C   0  0  0  0  0
    5.0636    4.5862   -2.1467 N   0  0  0  0  0
    6.2189    4.8151   -2.9500 C   0  0  0  0  0
    6.8394    4.0115   -3.6304 O   0  0  0  0  0
    6.4905    6.1558   -2.7867 N   0  0  0  0  0
    7.5026    6.9737   -3.2971 C   0  0  0  0  0
    8.5075    6.5016   -4.1453 C   0  0  0  0  0
    9.4968    7.3735   -4.6037 C   0  0  0  0  0
    9.4851    8.7133   -4.2183 C   0  0  0  0  0
    8.4804    9.1900   -3.3747 C   0  0  0  0  0
    7.4819    8.3332   -2.9066 C   0  0  0  0  0
    6.4876    8.8756   -2.0557 N   0  0  0  0  0
    5.5707    8.0769   -1.6055 C   0  0  0  0  0
    5.5393    6.6223   -1.9545 C   0  0  0  0  0
    4.6636    5.7638   -1.5286 N   0  0  0  0  0
    4.5448    8.4784   -0.7738 N   0  0  0  0  0
    4.2084    9.7184   -0.2957 C   0  0  0  0  0
    3.2834    9.8318    0.5043 O   0  0  0  0  0
    4.9237   10.7698   -0.7746 N   0  0  0  0  0
    4.6886   12.1047   -0.2876 C   0  0  0  0  0
    5.5229   13.1280   -1.0085 C   0  0  0  0  0
    5.1148   13.6330   -2.2513 C   0  0  0  0  0
    5.8745   14.6052   -2.9051 C   0  0  0  0  0
    7.0536   15.0741   -2.3286 C   0  0  0  0  0
    7.4795   14.5646   -1.1035 C   0  0  0  0  0
    6.7213   13.5925   -0.4485 C   0  0  0  0  0
    0.8650   -1.3084   -0.3045 H   0  0  0  0  0
    0.3768    0.3555   -0.6489 H   0  0  0  0  0
    1.5542   -0.0067    0.6731 H   0  0  0  0  0
    1.6871    2.2540   -0.1180 H   0  0  0  0  0
    2.9343    4.2882   -0.5485 H   0  0  0  0  0
    5.5371    2.1276   -3.2381 H   0  0  0  0  0
    4.2730    0.0920   -2.7966 H   0  0  0  0  0
    8.5445    5.4625   -4.4611 H   0  0  0  0  0
   10.2797    7.0041   -5.2626 H   0  0  0  0  0
   10.2587    9.3887   -4.5759 H   0  0  0  0  0
    8.4748   10.2367   -3.0791 H   0  0  0  0  0
    3.9247    7.7516   -0.4350 H   0  0  0  0  0
    5.7793   10.5613   -1.2833 H   0  0  0  0  0
    4.9002   12.1204    0.7883 H   0  0  0  0  0
    3.6226   12.3396   -0.3983 H   0  0  0  0  0
    4.1945   13.2776   -2.7104 H   0  0  0  0  0
    5.5430   15.0011   -3.8616 H   0  0  0  0  0
    7.6398   15.8375   -2.8334 H   0  0  0  0  0
    8.3995   14.9293   -0.6538 H   0  0  0  0  0
    7.0643   13.2081    0.5097 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
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 33 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL484112

>  <PubChem CID>
44586254

>  <Formula>
C24H20N6O3

>  <Molecular Weight>
440.463000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C(=O)N3C4=CC=CC=C4N=C(C3=N2)NC(=O)NCC5=CC=CC=C5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C(=O)N3C4=CC=CC=C4N=C(C3=N2)NC(=O)NCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H20N6O3/c1-33-18-13-11-17(12-14-18)30-24(32)29-20-10-6-5-9-19(20)26-21(22(29)28-30)27-23(31)25-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,25,26,27,31)

>  <InChI Key>
BZBPDOMOOAFDFM-UHFFFAOYSA-N

