4348292
  -OEChem-04252406302D

 46 45  0     0  0  0  0  0  0999 V2000
    3.0000    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  2  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  2  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  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 28  1  0  0  0  0
 22 37  1  0  0  0  0
 23 29  2  0  0  0  0
 23 38  1  0  0  0  0
 24 30  2  0  0  0  0
 24 39  1  0  0  0  0
 25 31  2  0  0  0  0
 25 40  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  2  0  0  0  0
 28 34  2  0  0  0  0
 29 32  1  0  0  0  0
 29 41  1  0  0  0  0
 30 33  1  0  0  0  0
 30 42  1  0  0  0  0
 31 34  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
M  CHG  6   5   1   6   1   7   1   8  -1   9  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4348292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
822

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PDJgAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGAwAAAAACACAUAAwAYAAACKAACBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;3-bis(3-sulfonatophenyl)phosphinobenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;3-bis(3-sulfonatophenyl)phosphinobesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
MYAJTCUQMQREFZ-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
567.90741532

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12Na3O9PS3

> <PUBCHEM_MOLECULAR_WEIGHT>
568.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
567.90741532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
5  8  7
6  9  7
7  10  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  20  8
17  23  8
18  21  8
18  24  8
19  22  8
19  25  8
20  26  8
21  27  8
22  28  8
23  29  8
24  30  8
25  31  8
26  32  8
27  33  8
28  34  8
29  32  8
30  33  8
31  34  8

$$$$