
 CHEMBL210642

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.8672    1.3765    2.5309 C   0  0  0  0  0
    2.4857    1.3701    1.0754 C   0  0  0  0  0
    1.3089    1.4122    0.7162 O   0  0  0  0  0
    3.4789    1.3119    0.1237 N   0  0  0  0  0
    4.8537    1.2696    0.2504 C   0  0  0  0  0
    5.4684    1.2685    1.3889 N   0  0  0  0  0
    6.8896    1.2419    1.3968 C   0  0  0  0  0
    7.6532    1.1938    0.2095 C   0  0  0  0  0
    9.0478    1.1675    0.2738 C   0  0  0  0  0
    9.6885    1.2082    1.5131 C   0  0  0  0  0
    8.9417    1.2644    2.6907 C   0  0  0  0  0
    7.5465    1.2405    2.6466 C   0  0  0  0  0
    6.8064    1.4300    3.8328 N   0  0  0  0  0
    6.9442    1.1855   -0.9961 N   0  0  0  0  0
    5.5977    1.2226   -1.0486 C   0  0  0  0  0
    5.0598    1.2140   -2.2313 N   0  0  0  0  0
    6.1676    1.1724   -3.0701 N   0  0  0  0  0
    7.3683    1.1540   -2.3038 C   0  0  0  0  0
    8.5223    1.1169   -2.7063 O   0  0  0  0  0
    6.0082    1.1787   -4.4733 C   0  0  0  0  0
    7.1087    1.1978   -5.3393 C   0  0  0  0  0
    6.9403    1.2195   -6.7315 C   0  0  0  0  0
    5.6635    1.2187   -7.2852 C   0  0  0  0  0
    4.5597    1.1904   -6.4329 C   0  0  0  0  0
    4.7281    1.1727   -5.0424 C   0  0  0  0  0
    5.3659    1.2428   -8.6190 O   0  0  0  0  0
    6.4649    1.3214   -9.5194 C   0  0  0  0  0
    3.4817    2.2506    2.7606 H   0  0  0  0  0
    3.3903    0.4522    2.7895 H   0  0  0  0  0
    1.9610    1.4334    3.1417 H   0  0  0  0  0
    3.1140    1.3141   -0.8236 H   0  0  0  0  0
    9.6605    1.1318   -0.6233 H   0  0  0  0  0
   10.7753    1.2138    1.5609 H   0  0  0  0  0
    9.4571    1.3353    3.6455 H   0  0  0  0  0
    7.2117    0.9823    4.6470 H   0  0  0  0  0
    5.8293    1.1801    3.6802 H   0  0  0  0  0
    8.1277    1.2037   -4.9637 H   0  0  0  0  0
    7.8332    1.2379   -7.3479 H   0  0  0  0  0
    3.5564    1.1853   -6.8525 H   0  0  0  0  0
    3.8411    1.1533   -4.4146 H   0  0  0  0  0
    6.0634    1.3561  -10.5367 H   0  0  0  0  0
    7.1015    0.4337   -9.4428 H   0  0  0  0  0
    7.0433    2.2376   -9.3589 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 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 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
 26 27  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL210642

>  <PubChem CID>
11595710

>  <Formula>
C18H16N6O3

>  <Molecular Weight>
364.365000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC1=NC2=C(C=CC=C2N)N3C1=NN(C3=O)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CC(=O)NC1=NC2=C(C=CC=C2N)N3C1=NN(C3=O)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C18H16N6O3/c1-10(25)20-16-17-22-24(11-6-8-12(27-2)9-7-11)18(26)23(17)14-5-3-4-13(19)15(14)21-16/h3-9H,19H2,1-2H3,(H,20,21,25)

>  <InChI Key>
AJAKSDKKOWTRGD-UHFFFAOYSA-N

