54720728
  -OEChem-04252421052D

 31 31  0     0  0  0  0  0  0999 V2000
    2.0000    0.6900    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  2  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 30  1  0  0  0  0
M  CHG  4   1   1   3  -1   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
54720728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOCAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAcCAAADAyBkAAwyIByQgCpA6TySwCSBAAgIgA4iAEwZNoIJCaAkZGAcABh+AAI2YcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(4E)-6-carboxy-4-[(4-nitrophenyl)hydrazono]-3-oxo-cyclohexa-1,5-dien-1-olate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(4E)-6-carboxy-4-[(4-nitrophenyl)hydrazinylidene]-3-oxo-1-cyclohexa-1,5-dienolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(4<I>E</I>)-6-carboxy-4-[(4-nitrophenyl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-olate

> <PUBCHEM_IUPAC_NAME>
sodium;(4E)-6-carboxy-4-[(4-nitrophenyl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(4E)-6-carboxy-4-[(4-nitrophenyl)hydrazinylidene]-3-oxidanylidene-cyclohexa-1,5-dien-1-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(4E)-6-carboxy-3-keto-4-[(4-nitrophenyl)hydrazono]cyclohexa-1,5-dien-1-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9N3O6.Na/c17-11-6-12(18)10(5-9(11)13(19)20)15-14-7-1-3-8(4-2-7)16(21)22;/h1-6,14,17H,(H,19,20);/q;+1/p-1/b15-10+;

> <PUBCHEM_IUPAC_INCHIKEY>
NRMAMUBNUARTPA-GYVLLFFHSA-M

> <PUBCHEM_EXACT_MASS>
325.03107927

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8N3NaO6

> <PUBCHEM_MOLECULAR_WEIGHT>
325.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NN=C2C=C(C(=CC2=O)[O-])C(=O)O)[N+](=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N/N=C/2\C=C(C(=CC2=O)[O-])C(=O)O)[N+](=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.03107927

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
15  19  8
16  20  8
17  19  8
17  20  8

$$$$