
 MLS000720075

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.1334    4.2197   -3.1226 C   0  0  0  0  0
    5.1659    4.6152   -4.0405 C   0  0  0  0  0
    4.0822    3.7774   -4.2612 C   0  0  0  0  0
    3.9039    2.5934   -3.6342 N   0  0  0  0  0
    4.8705    2.2310   -2.7577 C   0  0  0  0  0
    5.9907    3.0010   -2.4683 C   0  0  0  0  0
    4.6829    0.9011   -2.1420 C   0  0  0  0  0
    5.6258    0.3321   -1.4570 N   0  0  0  0  0
    5.3473   -0.9129   -0.9890 N   0  0  0  0  0
    6.2992   -1.7353   -0.4154 C   0  0  0  0  0
    5.9687   -2.7545    0.1869 O   0  0  0  0  0
    7.7491   -1.3988   -0.5322 C   0  0  0  0  0
    8.6155   -1.8407    0.4775 C   0  0  0  0  0
    9.9820   -1.5397    0.3969 C   0  0  0  0  0
   10.5066   -0.8010   -0.6702 C   0  0  0  0  0
    9.6371   -0.3920   -1.6863 C   0  0  0  0  0
    8.2736   -0.7110   -1.6360 C   0  0  0  0  0
   10.1513    0.3910   -2.8178 N   0  0  0  0  0
    9.3257    0.8879   -3.5981 O   0  0  0  0  0
   11.3781    0.5166   -2.9140 O   0  0  0  0  0
   10.8811   -2.0047    1.4509 N   0  0  0  0  0
   11.8693   -1.3023    1.7016 O   0  0  0  0  0
   10.5975   -3.0690    2.0139 O   0  0  0  0  0
    6.9971    4.8495   -2.9266 H   0  0  0  0  0
    5.2573    5.5541   -4.5763 H   0  0  0  0  0
    3.3089    4.0454   -4.9762 H   0  0  0  0  0
    6.7390    2.6633   -1.7599 H   0  0  0  0  0
    3.7141    0.4071   -2.3369 H   0  0  0  0  0
    4.3816   -1.2214   -0.9153 H   0  0  0  0  0
    8.2193   -2.4102    1.3185 H   0  0  0  0  0
   11.5685   -0.5621   -0.7102 H   0  0  0  0  0
    7.6228   -0.4267   -2.4598 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 32  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
M  CHG  4  18   1  20  -1  21   1  23  -1
M  END

>  <Chemical Name>
MLS000720075

>  <PubChem CID>
46495021

>  <Formula>
C13H9N5O5

>  <Molecular Weight>
315.245000

>  <IUPAC Name>
3,5-dinitro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=NC(=C1)C=NNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=NC(=C1)/C=N/NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C13H9N5O5/c19-13(16-15-8-10-3-1-2-4-14-10)9-5-11(17(20)21)7-12(6-9)18(22)23/h1-8H,(H,16,19)/b15-8+

>  <InChI Key>
AOXPIPLNHJRYIZ-OVCLIPMQSA-N

