Marvin  09150617092D          

 28 29  0  0  0  0            999 V2000
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    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7862    1.0313    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3 11  1  0  0  0  0
  1  4  1  0  0  0  0
 11 12  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
  1  3  1  0  0  0  0
 15 12  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <ID>
CHEBI:4286

> <NAME>
4,4'-diisothiocyano-trans-stilbene-2,2'-disulfonic acid

> <STAR>
3

> <SYNONYM>
DIDS; 4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid; 2,2'-(E)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)

> <IUPAC_NAME>
5,5'-diisothiocyanato-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid

> <FORMULA>
C16H10N2O6S4

> <MASS>
454.52448

> <MONOISOTOPIC_MASS>
453.94217

> <CHARGE>
0

> <SMILES>
OS(=O)(=O)c1cc(ccc1\C=C\c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S

> <INCHI>
InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+

> <INCHIKEY>
YSCNMFDFYJUPEF-OWOJBTEDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5385887

> <CAS_REGISTRY_NUMBER>
53005-05-3

> <CHEMIDPLUS>
53005-05-3

> <KEGG_COMPOUND_ACCESSION>
C11591

$$$$