
 CHEMBL211713

 46 50  0  0  0  0  0  0  0  0999 V2000
    2.5889   -6.9553   -2.6203 C   0  0  0  0  0
    3.3266   -6.7234   -1.4583 C   0  0  0  0  0
    4.1327   -5.5872   -1.3539 C   0  0  0  0  0
    4.1996   -4.6828   -2.4213 C   0  0  0  0  0
    3.4447   -4.9105   -3.5785 C   0  0  0  0  0
    2.6458   -6.0496   -3.6792 C   0  0  0  0  0
    5.0344   -3.4548   -2.3534 C   0  0  0  0  0
    4.6190   -2.4337   -2.8857 O   0  0  0  0  0
    6.2726   -3.6229   -1.7570 N   0  0  0  0  0
    7.2036   -2.6350   -1.5057 C   0  0  0  0  0
    6.9940   -1.3682   -1.6599 N   0  0  0  0  0
    8.0449   -0.4662   -1.3834 C   0  0  0  0  0
    7.8090    0.8950   -1.5837 C   0  0  0  0  0
    8.8144    1.8321   -1.3426 C   0  0  0  0  0
   10.0660    1.4121   -0.8946 C   0  0  0  0  0
   10.3194    0.0547   -0.6853 C   0  0  0  0  0
    9.3149   -0.8855   -0.9297 C   0  0  0  0  0
    9.4969   -2.2608   -0.7600 N   0  0  0  0  0
    8.5232   -3.1546   -1.0254 C   0  0  0  0  0
    8.8189   -4.4088   -0.8548 N   0  0  0  0  0
   10.1410   -4.3551   -0.4327 N   0  0  0  0  0
   10.5877   -3.0019   -0.3663 C   0  0  0  0  0
   11.6919   -2.5897   -0.0435 O   0  0  0  0  0
   10.8546   -5.5473   -0.1818 C   0  0  0  0  0
   12.1895   -5.5341    0.2477 C   0  0  0  0  0
   12.8865   -6.7273    0.4822 C   0  0  0  0  0
   12.2453   -7.9539    0.2850 C   0  0  0  0  0
   10.9149   -7.9920   -0.1425 C   0  0  0  0  0
   10.2297   -6.7925   -0.3708 C   0  0  0  0  0
   12.9711   -9.2065    0.5282 N   0  0  0  0  0
   12.3661  -10.2698    0.3301 O   0  0  0  0  0
   14.1445   -9.1268    0.9181 O   0  0  0  0  0
    1.9571   -7.8375   -2.6965 H   0  0  0  0  0
    3.2593   -7.4230   -0.6282 H   0  0  0  0  0
    4.6696   -5.4056   -0.4270 H   0  0  0  0  0
    3.4775   -4.1993   -4.4022 H   0  0  0  0  0
    2.0618   -6.2250   -4.5797 H   0  0  0  0  0
    6.5718   -4.5681   -1.5477 H   0  0  0  0  0
    6.8333    1.2207   -1.9373 H   0  0  0  0  0
    8.6197    2.8890   -1.5084 H   0  0  0  0  0
   10.8493    2.1441   -0.7102 H   0  0  0  0  0
   11.3057   -0.2414   -0.3386 H   0  0  0  0  0
   12.7241   -4.6019    0.4121 H   0  0  0  0  0
   13.9219   -6.6755    0.8144 H   0  0  0  0  0
   10.3984   -8.9359   -0.3049 H   0  0  0  0  0
    9.1966   -6.8454   -0.7074 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 45  1  0  0  0
 29 46  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL211713

>  <PubChem CID>
11531978

>  <Formula>
C22H14N6O4

>  <Molecular Weight>
426.392000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3N4C2=NN(C4=O)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3N4C2=NN(C4=O)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C22H14N6O4/c29-21(14-6-2-1-3-7-14)24-19-20-25-27(15-10-12-16(13-11-15)28(31)32)22(30)26(20)18-9-5-4-8-17(18)23-19/h1-13H,(H,23,24,29)

>  <InChI Key>
DCUXOYAEGKLSEN-UHFFFAOYSA-N

