44135688
  -OEChem-05132407182D

 45 45  0     0  0  0  0  0  0999 V2000
    3.7320    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0622   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.5000    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
    6.3301    1.5000    0.0000 N   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
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    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
    2.8660    1.5000    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
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 19  1  0  0  0  0
  5 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 21  2  3  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 28  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  2  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 30  1  0  0  0  0
 26 36  1  0  0  0  0
 27 31  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  2  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  CHG  4   3   1   4   1   6  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44135688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
902

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7ODBgAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYAAAADAyB2AAywYBiAAKoA6RyQHDSBEAkAAAYiB0wRNgIIDKAlZGAIQBgiAAIyYcYiMCOiAACgAASAQAQAAUAACQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-4-oxo-naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-4-oxo-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-4-oxonaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-4-oxonaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazinylidene]-4-oxidanylidene-naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-4-keto-naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(16(8-10)29(25,26)27)20-19-14-9-15(28(22,23)24)12-5-3-4-6-13(12)18(14)21;;/h3-9,20H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
DMAUVYGQRYAMBL-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
480.00378170

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N2Na2O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
480.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)S(=O)(=O)[O-])NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])C.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)S(=O)(=O)[O-])NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])C.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
173

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.00378170

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  21  1
14  16  8
14  17  8
15  18  8
15  26  8
16  22  8
17  23  8
18  27  8
20  22  8
20  23  8
26  30  8
27  31  8
30  31  8

$$$$