6537642
  -OEChem-04262401242D

 45 45  0     0  0  0  0  0  0999 V2000
    5.4641    3.0222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -3.0123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -4.5222    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5222    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5222    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9641    3.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9330   -4.0123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9445   -3.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9446   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4853    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 23  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 25 27  2  0  0  0  0
 25 34  1  0  0  0  0
 26 30  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 30  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 31 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>
6537642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
888

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7ODBgAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYAAAADAyB2AAywYBiAAKoA6RyQHDSBEAkAAAYiB0wRNgIIDKAlZGAIQBgiAAIyYcYiMCOiAACgAAWAQAQAAUAACwCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(6Z)-6-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-5-oxo-naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(6Z)-6-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-5-oxo-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(6<I>Z</I>)-6-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-5-oxonaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;(6Z)-6-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-5-oxonaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(6Z)-6-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazinylidene]-5-oxidanylidene-naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(6Z)-6-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-5-keto-naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O7S2.2Na/c1-10-8-11(2)17(16(9-10)29(25,26)27)20-19-14-7-6-12-13(18(14)21)4-3-5-15(12)28(22,23)24;;/h3-9,20H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b19-14-;;

> <PUBCHEM_IUPAC_INCHIKEY>
AQJHOKDCKYSJAS-MHZTUVSFSA-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=CC3=C(C2=O)C=CC=C3S(=O)(=O)[O-])C.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)S(=O)(=O)[O-])N/N=C\2/C=CC3=C(C2=O)C=CC=C3S(=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>
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>
14  16  8
14  17  8
15  18  8
15  19  8
16  21  8
17  22  8
18  26  8
19  28  8
20  21  8
20  22  8
26  30  8
28  30  8

$$$$