46495021
  -OEChem-05122400422D

 32 33  0     0  0  0  0  0  0999 V2000
    3.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 19  2  0  0  0  0
 10 18  1  0  0  0  0
 10 23  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  CHG  4   2  -1   3  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
46495021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAcAAAADAjBngQ8wJJ6UACpAzV3VwCSgCA1AiA62CE4ZNoIIPLA1dGEIQhgiADIyYcciACOAAAAQAQAAAAAAACACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dinitro-N-[(E)-2-pyridylmethyleneamino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dinitro-N-[(E)-2-pyridinylmethylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dinitro-<I>N</I>-[(<I>E</I>)-pyridin-2-ylmethylideneamino]benzamide

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dinitro-N-[(E)-2-pyridylmethyleneamino]benzamide

> <PUBCHEM_IUPAC_INCHI>
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+

> <PUBCHEM_IUPAC_INCHIKEY>
AOXPIPLNHJRYIZ-OVCLIPMQSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
315.06036840

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
315.24

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

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.06036840

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  23  8
11  14  8
11  15  8
12  15  8
12  16  8
13  14  8
13  16  8
18  20  8
20  21  8
21  22  8
22  23  8

$$$$