44135356
  -OEChem-04262411392D

 30 30  0     0  0  0  0  0  0999 V2000
    4.5981    4.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 O   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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 N   0  3  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
    6.3301   -2.5000    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
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   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
    8.0622   -1.5000    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
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    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
    5.7932   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  2  3  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  4   1   1   3  -1   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
44135356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOCAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAcAAAADAyBkAAwyIByQACpA6TySwCSBAAgAgA4iAEQZNoIJDaI0dGAMABkuAAIyYcQAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3-[(3-nitrophenyl)hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-[(3-nitrophenyl)hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;3-[(3-nitrophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;3-[(3-nitrophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3-[(3-nitrophenyl)hydrazinylidene]-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;6-keto-3-[(3-nitrophenyl)hydrazono]cyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21;/h1-7,14H,(H,18,19);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GCGHYYRSTZNXJS-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
309.03616465

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8N3NaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
309.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C=CC(=O)C(=C2)C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C=CC(=O)C(=C2)C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.03616465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  12  8
12  15  8
14  17  8
15  17  8
8  13  1

$$$$