BIH
  Mrv0541 02231217492D          

 18 19  0  0  0  0            999 V2000
   -2.8965   -1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -1.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    0.7744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    1.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04640

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC2=CC=C(C=C2C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
FITZJYAVATZPMJ-UHFFFAOYSA-N

> <FORMULA>
C10H8O6S2

> <MOLECULAR_WEIGHT>
288.297

> <EXACT_MASS>
287.976229368

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999999992964335

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03101455054652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
1.3245360059999995

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9720995628620848

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7685539025218926

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
63.75320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naphthalene-2,6-disulfonic acid

> <SYNONYMS>
2,6-naphthalenedisulfonic acid; Ebert-Merz beta-acid; naphthalene-2,6-disulphonic acid

$$$$