
 MLS000094981

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.0062   -0.0801   -1.6093 C   0  0  0  0  0
    2.9217    0.3976   -0.1718 C   0  0  0  0  0
    3.2124    1.8653   -0.0966 C   0  0  0  0  0
    4.4065    2.3588    0.1159 N   0  0  0  0  0
    4.2144    3.7159    0.0735 C   0  0  0  0  0
    5.0569    4.7421    0.2327 C   0  0  0  0  0
    4.5885    6.1393    0.1269 C   0  0  0  0  0
    5.5143    7.0337    0.2337 N   0  0  0  0  0
    6.7191    6.2726    0.4119 O   0  0  0  0  0
    6.3938    4.8945    0.4737 N   0  0  0  0  0
    7.2774    4.0200   -0.1438 O   0  0  0  0  0
    3.2074    6.3298   -0.1027 C   0  0  0  0  0
    2.5117    7.4500   -0.2214 N   0  0  0  0  0
    1.1355    7.0732   -0.4522 O   0  0  0  0  0
    1.0638    5.6692   -0.4697 N   0  0  0  0  0
    2.3119    5.2561   -0.2600 C   0  0  0  0  0
    2.7792    3.9066   -0.1834 C   0  0  0  0  0
    2.1711    2.7698   -0.2896 N   0  0  0  0  0
    2.7539    8.6732   -0.1695 O   0  0  0  0  0
    2.8000   -1.1531   -1.6680 H   0  0  0  0  0
    4.0027    0.1014   -2.0259 H   0  0  0  0  0
    2.2819    0.4438   -2.2420 H   0  0  0  0  0
    3.6471   -0.1416    0.4463 H   0  0  0  0  0
    1.9216    0.2086    0.2314 H   0  0  0  0  0
    8.1111    4.2114    0.3215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3 18  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 25  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
M  CHG  2  13   1  19  -1
M  END

>  <Chemical Name>
MLS000094981

>  <PubChem CID>
3236301

>  <Formula>
C9H6N6O4

>  <Molecular Weight>
262.185000

>  <IUPAC Name>


>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=NC2=C3C(=NON3O)C4=[N+](ON=C4C2=N1)[O-]

>  <Isomeric SMILES>
CCC1=NC2=C3C(=NON3O)C4=[N+](ON=C4C2=N1)[O-]

>  <InChI Std. ID>
InChI=1S/C9H6N6O4/c1-2-3-10-4-5(11-3)8-7(13-19-14(8)16)9-6(4)12-18-15(9)17/h16H,2H2,1H3

>  <InChI Key>
DCQSADDNJAFBHP-UHFFFAOYSA-N

