19118
  -OEChem-04282423112D

 45 46  0     0  0  0  0  0  0999 V2000
    8.9282   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9282   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3660    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    0.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -1.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -1.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.0600    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 17  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 20  1  0  0  0  0
  5 45  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  2  0  0  0  0
 15 20  1  0  0  0  0
 15 25  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  2  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 29  2  0  0  0  0
 19 26  2  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 34  1  0  0  0  0
 24 30  1  0  0  0  0
 24 35  1  0  0  0  0
 25 31  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 32  1  0  0  0  0
 28 39  1  0  0  0  0
 29 33  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  2  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  2  0  0  0  0
 32 43  1  0  0  0  0
 33 44  1  0  0  0  0
M  CHG  4   3   1   4   1   6  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
19118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7ODBgAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgQICAAADAyB2AAwx8AAAgKCAiRCQHDCAEAgIgAIiBgFbIgKJiKSkZOAcARkwBEI2AeQwLAOiIQBwCAeEAARCAOAQDwgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;4-hydroxy-3-[(4-sulfonato-1-naphthyl)azo]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;4-hydroxy-3-[(4-sulfonato-1-naphthalenyl)azo]-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;4-oxidanyl-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;4-hydroxy-3-[(4-sulfonato-1-naphthyl)azo]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
YSVBPNGJESBVRM-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
501.98813164

> <PUBCHEM_MOLECULAR_FORMULA>
C20H12N2Na2O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
502.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.98813164

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  15  8
14  17  8
14  24  8
15  20  8
15  25  8
16  18  8
16  19  8
16  28  8
17  23  8
18  22  8
18  29  8
19  26  8
20  21  8
21  23  8
22  27  8
24  30  8
25  31  8
26  27  8
28  32  8
29  33  8
30  31  8
32  33  8

$$$$
