54605616
  -OEChem-05062406222D

 29 29  0     0  0  0  0  0  0999 V2000
    8.5991    3.6200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
54605616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMCAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYCAAADAyBkAAwyIBiAgCoA6TySACSBAAgAgAYiAEQZNgIJDaIkZGAcABkuAAI2YcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(3E)-6-oxo-3-(phenylhydrazono)cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(3E)-6-oxo-3-(phenylhydrazinylidene)-1-cyclohexa-1,4-dienecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(3<I>E</I>)-6-oxo-3-(phenylhydrazinylidene)cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
sodium;(3E)-6-oxo-3-(phenylhydrazinylidene)cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(3E)-6-oxidanylidene-3-(phenylhydrazinylidene)cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(3E)-6-keto-3-(phenylhydrazono)cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N2O3.Na/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9;/h1-8,14H,(H,17,18);/q;+1/b15-10+;

> <PUBCHEM_IUPAC_INCHIKEY>
FUCNJVKYQCWMPF-GYVLLFFHSA-N

> <PUBCHEM_EXACT_MASS>
265.05891147

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N2NaO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
265.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N/N=C/2\C=CC(=O)C(=C2)C(=O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.05891147

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  16  8
15  17  8
16  18  8
17  18  8
8  14  8
8  15  8

$$$$