163000
  -OEChem-05221315222D

 33 34  0     0  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  2  0  0  0  0
  3 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163000

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAQACAAACACAUAAwAYAAAIqAACBCAHBCAEAgCBAIiBgAAIgIICKgERCAIAAggAAoiAcAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-sulfophenyl)sulfonylbenzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-sulfophenyl)sulfonylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-(3-sulfophenyl)sulfonylbenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-sulfophenyl)sulfonylbenzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-sulfophenyl)sulfonylbesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10O8S3/c13-21(14,9-3-1-5-11(7-9)22(15,16)17)10-4-2-6-12(8-10)23(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
FEOSEXDRZIIBNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
377.95378

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10O8S3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.398

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.95378

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  19  8
13  15  8
13  18  8
14  16  8
15  17  8
16  20  8
17  21  8
18  23  8
19  22  8
20  22  8
21  23  8

$$$$