53428511
  -OEChem-04262421252D

 45 48  0     0  0  0  0  0  0999 V2000
    3.4030    1.2036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273    1.2442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7895    1.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4340    0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.2278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3409   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4352    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5411   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511   -0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2108   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0729   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376    1.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906    1.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078   -0.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631   -1.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155   -1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6122   -0.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3288    1.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  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 44  1  0  0  0  0
  5 45  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 28  2  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 28  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 30  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  2  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53428511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABgAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AeQ0LMOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-7-[(7-sulfo-2-naphthyl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-7-[(7-sulfo-2-naphthalenyl)amino]-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-7-[(7-sulfo-2-naphthyl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15NO7S2/c22-20-11-18(30(26,27)28)10-14-8-16(4-6-19(14)20)21-15-3-1-12-2-5-17(29(23,24)25)9-13(12)7-15/h1-11,21-22H,(H,23,24,25)(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VTEKQLAGYWXKGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
445.02899416

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15NO7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.02899416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  12  8
11  17  8
11  19  8
12  21  8
12  22  8
13  16  8
13  18  8
13  24  8
14  17  8
14  23  8
15  18  8
15  25  8
16  26  8
16  29  8
19  20  8
20  28  8
21  23  8
22  28  8
24  27  8
25  26  8
27  30  8
29  30  8

$$$$