
 CHEMBL209061

 63 68  0  0  0  0  0  0  0  0999 V2000
    1.2780   -0.8909   -3.0778 C   0  0  0  0  0
    2.6975   -0.8125   -3.0600 O   0  0  0  0  0
    3.2468    0.4344   -2.9580 C   0  0  0  0  0
    2.5530    1.6285   -2.7785 C   0  0  0  0  0
    3.2490    2.8438   -2.6966 C   0  0  0  0  0
    4.6457    2.8919   -2.8115 C   0  0  0  0  0
    5.3312    1.6838   -2.9784 C   0  0  0  0  0
    4.6377    0.4691   -3.0449 C   0  0  0  0  0
    5.3193    4.1326   -2.7866 N   0  0  0  0  0
    6.6755    4.4149   -3.1254 C   0  0  0  0  0
    7.5543    3.6286   -3.4442 O   0  0  0  0  0
    6.7677    5.7863   -3.0515 N   0  0  0  0  0
    7.8075    6.6628   -3.3785 C   0  0  0  0  0
    7.5297    8.0420   -3.2726 C   0  0  0  0  0
    8.5132    8.9846   -3.6363 C   0  0  0  0  0
    9.7372    8.5412   -4.1397 C   0  0  0  0  0
   10.0147    7.1751   -4.2203 C   0  0  0  0  0
    9.0546    6.2352   -3.8390 C   0  0  0  0  0
    8.1808   10.3538   -3.6910 N   0  0  0  0  0
    6.2934    8.5338   -2.7811 N   0  0  0  0  0
    5.3514    7.6957   -2.5026 C   0  0  0  0  0
    5.5437    6.2197   -2.6813 C   0  0  0  0  0
    4.6303    5.3106   -2.5084 N   0  0  0  0  0
    4.1205    8.0651   -1.9985 N   0  0  0  0  0
    3.6979    9.3700   -1.7397 C   0  0  0  0  0
    4.3422   10.3761   -2.0202 O   0  0  0  0  0
    2.2959    9.4369   -1.0831 C   0  0  0  0  0
    2.1667   10.5135    0.0099 C   0  0  0  0  0
    3.2695   10.8619    0.8123 C   0  0  0  0  0
    3.1577   11.8216    1.8231 C   0  0  0  0  0
    1.9368   12.4420    2.0667 C   0  0  0  0  0
    0.8227   12.0870    1.3138 C   0  0  0  0  0
    0.9317   11.1196    0.3099 C   0  0  0  0  0
    1.2571    9.4941   -2.2050 C   0  0  0  0  0
    1.0307   10.6793   -2.9264 C   0  0  0  0  0
    0.0885   10.7179   -3.9545 C   0  0  0  0  0
   -0.6136    9.5659   -4.2999 C   0  0  0  0  0
   -0.3770    8.3752   -3.6160 C   0  0  0  0  0
    0.5484    8.3381   -2.5713 C   0  0  0  0  0
    1.0028   -1.9429   -3.2008 H   0  0  0  0  0
    0.8614   -0.3363   -3.9252 H   0  0  0  0  0
    0.8531   -0.5441   -2.1303 H   0  0  0  0  0
    1.4711    1.6547   -2.7042 H   0  0  0  0  0
    2.6762    3.7586   -2.5716 H   0  0  0  0  0
    6.4142    1.6466   -3.0549 H   0  0  0  0  0
    5.1931   -0.4574   -3.1754 H   0  0  0  0  0
   10.4754    9.2592   -4.4872 H   0  0  0  0  0
   10.9746    6.8413   -4.6080 H   0  0  0  0  0
    9.2967    5.1801   -3.9343 H   0  0  0  0  0
    8.9409   10.9781   -3.4522 H   0  0  0  0  0
    7.3293   10.5271   -3.1461 H   0  0  0  0  0
    3.4745    7.3063   -1.8204 H   0  0  0  0  0
    2.1461    8.4955   -0.5345 H   0  0  0  0  0
    4.2454   10.4070    0.6531 H   0  0  0  0  0
    4.0303   12.0894    2.4143 H   0  0  0  0  0
    1.8539   13.1978    2.8432 H   0  0  0  0  0
   -0.1349   12.5646    1.5040 H   0  0  0  0  0
    0.0319   10.8611   -0.2450 H   0  0  0  0  0
    1.5837   11.5865   -2.6819 H   0  0  0  0  0
   -0.0919   11.6475   -4.4885 H   0  0  0  0  0
   -1.3413    9.5959   -5.1069 H   0  0  0  0  0
   -0.9167    7.4748   -3.8978 H   0  0  0  0  0
    0.7084    7.3972   -2.0507 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  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 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 34  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 59  1  0  0  0
 36 37  2  0  0  0
 36 60  1  0  0  0
 37 38  1  0  0  0
 37 61  1  0  0  0
 38 39  2  0  0  0
 38 62  1  0  0  0
 39 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL209061

>  <PubChem CID>
11569849

>  <Formula>
C30H24N6O3

>  <Molecular Weight>
516.561000

>  <IUPAC Name>
N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C(=O)N3C4=C(C(=CC=C4)N)N=C(C3=N2)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C(=O)N3C4=C(C(=CC=C4)N)N=C(C3=N2)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H24N6O3/c1-39-22-17-15-21(16-18-22)36-30(38)35-24-14-8-13-23(31)26(24)32-27(28(35)34-36)33-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,31H2,1H3,(H,32,33,37)

>  <InChI Key>
CLKIIDANGTWZHY-UHFFFAOYSA-N

