6093186
  -OEChem-05122404042D

 30 30  0     0  0  0  0  0  0999 V2000
    3.7320    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  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
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6093186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOCBAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgQYCAAACAyB0AAwwYBiAgKoAaRyQHTSBEAgIgAYiBgQZNgIICKAkZGAYABg2AAIyYcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-[(2Z)-2-(2-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-[(2Z)-2-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-[(2<I>Z</I>)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-[(2Z)-2-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-[(N'Z)-N'-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,13,16H,(H,17,18,19);/q;+1/p-1/b14-11-;

> <PUBCHEM_IUPAC_INCHIKEY>
RBENMCXVZFIKFK-IRIIKGHASA-M

> <PUBCHEM_EXACT_MASS>
316.01298685

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9N2NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
316.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NN=C2C=CC(=O)C=C2O)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N/N=C\2/C=CC(=O)C=C2O)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.01298685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  12  8
10  13  8
11  14  8
11  15  8
12  14  8
13  15  8

$$$$