44153186
  -OEChem-04242418122D

 46 47  0     0  0  0  0  0  0999 V2000
    3.7320    1.2376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2719    1.1970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2376    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   16.0039    1.1837    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167   -1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1417    1.6903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2320    0.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7652    0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7785    2.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6623   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7643   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5244   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5399    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3943   -0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7666   -1.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918   -1.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    1.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5446    1.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    1.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9288   -0.6104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513   -2.1037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 31  1  0  0  0  0
  5 24  1  0  0  0  0
  5 45  1  0  0  0  0
  6 25  1  0  0  0  0
  6 46  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  2  0  0  0  0
 16 22  1  0  0  0  0
 16 28  2  0  0  0  0
 17 23  1  0  0  0  0
 17 29  2  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 27  2  0  0  0  0
 23 38  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 39  1  0  0  0  0
 29 31  1  0  0  0  0
 29 40  1  0  0  0  0
 30 32  2  0  0  0  0
 31 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   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44153186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6PDBgAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAgKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AewwLAOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthyl)amino]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthalenyl)amino]-2-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)amino]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)amino]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;4-oxidanyl-6-[(8-oxidanyl-6-sulfonato-naphthalen-2-yl)amino]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthyl)amino]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15NO8S2.2Na/c22-19-9-15(30(24,25)26)5-11-1-3-13(7-17(11)19)21-14-4-2-12-6-16(31(27,28)29)10-20(23)18(12)8-14;;/h1-10,21-23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
JZPHVWXAYIALON-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
504.98779728

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13NNa2O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
505.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])O.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.98779728

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

$$$$