
 SCHEMBL6909945

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.6789    0.7581    0.1862 C   0  0  0  0  0
   -0.7917    1.7776   -0.0703 C   0  0  0  0  0
    0.4325    1.3483    0.3913 N   0  0  0  0  0
    0.2109    0.0729    0.8723 C   0  0  0  0  0
   -1.0450   -0.2982    0.7685 N   0  0  0  0  0
    1.6883    2.0234    0.3329 C   0  0  0  0  0
    1.8253    3.4256    0.2724 C   0  0  0  0  0
    3.0817    4.0520    0.1385 C   0  0  0  0  0
    4.2263    3.2675    0.0743 C   0  0  0  0  0
    4.1079    1.8732    0.1588 C   0  0  0  0  0
    2.8624    1.2478    0.2907 C   0  0  0  0  0
    5.3402    1.1008    0.0944 C   0  0  0  0  0
    5.5131   -0.1809    0.1648 N   0  0  0  0  0
    6.8924   -0.3608    0.0863 C   0  0  0  0  0
    7.4915   -1.4081    0.2659 O   0  0  0  0  0
    7.4947    0.8555   -0.1604 N   0  0  0  0  0
    6.5073    1.7952   -0.0611 N   0  0  0  0  0
    6.6728    3.1619   -0.1417 C   0  0  0  0  0
    7.7548    3.7281   -0.2628 O   0  0  0  0  0
    5.4894    3.8745   -0.0622 N   0  0  0  0  0
    0.7114    4.3255    0.5024 N   0  0  0  0  0
    0.4170    5.0932   -0.4210 O   0  0  0  0  0
    0.1783    4.2831    1.6175 O   0  0  0  0  0
   -2.7378    0.7275   -0.0392 H   0  0  0  0  0
   -0.9567    2.7174   -0.5745 H   0  0  0  0  0
    0.9862   -0.5353    1.3193 H   0  0  0  0  0
    3.1517    5.1382    0.1087 H   0  0  0  0  0
    2.8389    0.1589    0.3098 H   0  0  0  0  0
    8.4610    1.0481    0.0628 H   0  0  0  0  0
    5.5838    4.8820   -0.1211 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 28  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 30  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
SCHEMBL6909945

>  <PubChem CID>
9904891

>  <Formula>
C12H7N7O4

>  <Molecular Weight>
313.233000

>  <IUPAC Name>
9-imidazol-1-yl-8-nitro-3,6-dihydro-[1,2,4]triazolo[1,5-c]quinazoline-2,5-dione

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CN(C=N1)C2=C(C=C3C(=C2)C4=NC(=O)NN4C(=O)N3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CN(C=N1)C2=C(C=C3C(=C2)C4=NC(=O)NN4C(=O)N3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C12H7N7O4/c20-11-15-10-6-3-8(17-2-1-13-5-17)9(19(22)23)4-7(6)14-12(21)18(10)16-11/h1-5H,(H,14,21)(H,16,20)

>  <InChI Key>
AVTCDZCFLPMWQN-UHFFFAOYSA-N

