44153187
  -OEChem-05112402332D

 46 49  0     0  0  0  0  0  0999 V2000
    3.4030    1.2376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9428    1.1970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876   -1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8126    1.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4361    0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4495    2.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3409    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4352   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2108    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0729    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5411    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652   -0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376   -1.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -1.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    1.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631    1.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    1.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5997   -0.6104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7222   -2.1037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3471    1.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 27  1  0  0  0  0
  3 22  1  0  0  0  0
  3 43  1  0  0  0  0
  4 23  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  2  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 21  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 21 27  1  0  0  0  0
 21 36  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 28  2  0  0  0  0
 24 37  1  0  0  0  0
 25 29  2  0  0  0  0
 25 38  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44153187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6PABgAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AewwLAOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-6-[(8-hydroxy-6-sulfo-2-naphthyl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-6-[(8-hydroxy-6-sulfo-2-naphthalenyl)amino]-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-6-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-6-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-6-[(8-oxidanyl-6-sulfo-naphthalen-2-yl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-6-[(8-hydroxy-6-sulfo-2-naphthyl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15NO8S2/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)

> <PUBCHEM_IUPAC_INCHIKEY>
WGJDJIOVBVNPAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
461.02390878

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15NO8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.02390878

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  18  8
12  22  8
13  15  8
13  19  8
13  23  8
14  20  8
14  24  8
15  21  8
15  25  8
16  18  8
16  28  8
17  19  8
17  29  8
20  26  8
21  27  8
22  30  8
23  31  8
24  28  8
25  29  8
26  30  8
27  31  8

$$$$