Marvin  12150515212D          

 18 19  0  0  0  0            999 V2000
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7309   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.7309    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  5 10  1  0  0  0  0
  4 10  2  0  0  0  0
  7  8  2  0  0  0  0
  6  5  2  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
 11  2  1  0  0  0  0
  7  6  1  0  0  0  0
 15  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <ID>
CHEBI:41070

> <NAME>
naphthalene-2,6-disulfonic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41068; CHEBI:30893

> <SYNONYM>
naphthalene-2,6-disulphonic acid; NAPHTHALENE-2,6-DISULFONIC ACID; Ebert-Merz beta-acid; 2,6-naphthalenedisulfonic acid

> <IUPAC_NAME>
naphthalene-2,6-disulfonic acid

> <FORMULA>
C10H8O6S2

> <MASS>
288.29892

> <MONOISOTOPIC_MASS>
287.97623

> <CHARGE>
0

> <SMILES>
OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O

> <INCHI>
InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)

> <INCHIKEY>
FITZJYAVATZPMJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2221088

> <CAS_REGISTRY_NUMBER>
581-75-9

> <GMELIN_REGISTRY_NUMBER>
1831721

> <CHEMIDPLUS>
581-75-9

> <DRUGBANK_ACCESSION>
DB04640

> <KEGG_COMPOUND_ACCESSION>
C16194

> <PDBECHEM_ACCESSION>
BIH

$$$$