NAS
  Mrv0541 02241213582D          

 14 15  0  0  0  0            999 V2000
   -1.7316   -0.7367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08254

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

> <INCHI_KEY>
InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.28599533189407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.019414812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
2.143629289333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
208.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8054580956544344

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
53.13070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-NAPHTHALENESULFONIC ACID

$$$$