6093299
  -OEChem-04252416592D

 46 46  0     0  0  0  0  0  0999 V2000
    5.4285   -3.7672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2571    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5452   -5.2571    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7312   -0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -4.7671    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4285   -3.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -3.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660    2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    0.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638   -0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -2.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    4.4117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    0.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -3.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 26  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 30  2  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 29 30  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
 32 46  1  0  0  0  0
M  CHG  4   3   1   4   1   7  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6093299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
906

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7PDBgAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYAAAADAyB2AIyx4BiBAKoA6RyQHDSDEAgIgAYiBknbNgOJrKEtZuBMCBk2BEI6YeYyICOsAQAxAAUEABgCAGIACggAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonato-phenyl)hydrazono]-6-oxo-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hydrazinylidene]-6-oxo-2-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(5<I>E</I>)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hydrazinylidene]-6-oxonaphthalene-2-sulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hydrazinylidene]-6-oxonaphthalene-2-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonato-phenyl)hydrazinylidene]-6-oxidanylidene-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(5E)-6-keto-5-[(2-methoxy-5-methyl-4-sulfonato-phenyl)hydrazono]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-18+;;

> <PUBCHEM_IUPAC_INCHIKEY>
POXPUHKJGLHZEM-VIPPSAFOSA-L

> <PUBCHEM_EXACT_MASS>
495.99869632

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N2Na2O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
496.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)N/N=C/2\C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.99869632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  25  8
16  23  8
17  18  8
17  21  8
18  26  8
20  21  8
20  22  8
22  26  8
23  24  8
24  28  8
25  28  8

$$$$