8626
  -OEChem-05052413282D

 83 82  0     1  0  0  0  0  0999 V2000
    3.5000   -3.1339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    3.1340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -5.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    5.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -7.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.7320    7.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4641    2.2680    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2680    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4641    2.2680    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6340   -3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301    3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -6.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5981    6.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4641    4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8660   -4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5981    4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000   -4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -5.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641    5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4641    5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -6.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    6.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    6.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -3.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9891    3.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6246    4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0841    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741    4.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -5.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441    5.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0841    5.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -7.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541    7.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -7.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741    7.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  2  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  2  0  0  0  0
  4 31  1  0  0  0  0
  5 22  2  0  0  0  0
  5 23  2  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 24 30  1  0  0  0  0
 24 34  1  0  0  0  0
 24 64  1  0  0  0  0
 25 31  1  0  0  0  0
 25 35  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 32  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 36  2  0  0  0  0
 32 38  1  0  0  0  0
 33 37  2  0  0  0  0
 33 39  1  0  0  0  0
 34 42  2  0  0  0  0
 34 44  1  0  0  0  0
 35 43  2  0  0  0  0
 35 45  1  0  0  0  0
 36 50  1  0  0  0  0
 36 66  1  0  0  0  0
 37 51  1  0  0  0  0
 37 67  1  0  0  0  0
 38 52  2  0  0  0  0
 38 68  1  0  0  0  0
 39 53  2  0  0  0  0
 39 69  1  0  0  0  0
 40 46  2  0  0  0  0
 40 48  1  0  0  0  0
 41 47  2  0  0  0  0
 41 49  1  0  0  0  0
 42 46  1  0  0  0  0
 42 70  1  0  0  0  0
 43 47  1  0  0  0  0
 43 71  1  0  0  0  0
 44 48  2  0  0  0  0
 44 72  1  0  0  0  0
 45 49  2  0  0  0  0
 45 73  1  0  0  0  0
 46 74  1  0  0  0  0
 47 75  1  0  0  0  0
 48 76  1  0  0  0  0
 49 77  1  0  0  0  0
 50 54  2  0  0  0  0
 50 78  1  0  0  0  0
 51 55  2  0  0  0  0
 51 79  1  0  0  0  0
 52 54  1  0  0  0  0
 52 80  1  0  0  0  0
 53 55  1  0  0  0  0
 53 81  1  0  0  0  0
 54 82  1  0  0  0  0
 55 83  1  0  0  0  0
M  CHG  8   6   1   7   1   8   1   9   1  10  -1  11  -1  16  -1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
8626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PDBwAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAHAQQAAAADAjFWASwwYLAAAqAAiRCQHDKAAAhChAIiJgIZIgIICLgkZGEIAhgkADoyAcQgIAOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonato-propyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate

> <PUBCHEM_IUPAC_NAME>
tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetrasodium;1-phenyl-3-[[4-[4-[(3-phenyl-1,3-disulfonato-propyl)amino]phenyl]sulfonylphenyl]amino]propane-1,3-disulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonato-propyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4

> <PUBCHEM_IUPAC_INCHIKEY>
WAGUNVVOQBKLDL-UHFFFAOYSA-J

> <PUBCHEM_EXACT_MASS>
891.9734866

> <PUBCHEM_MOLECULAR_FORMULA>
C30H28N2Na4O14S5

> <PUBCHEM_MOLECULAR_WEIGHT>
892.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(CC(C4=CC=CC=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(CC(C4=CC=CC=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
329

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
891.9734866

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  26  3
30  26  3
29  27  3
31  27  3
32  36  8
32  38  8
33  37  8
33  39  8
34  42  8
34  44  8
35  43  8
35  45  8
36  50  8
37  51  8
38  52  8
39  53  8
40  46  8
40  48  8
41  47  8
41  49  8
42  46  8
43  47  8
44  48  8
45  49  8
50  54  8
51  55  8
52  54  8
53  55  8

$$$$