Mrv1909 02102000282D          

 14 15  0  0  0  0            999 V2000
    0.0000    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
 11  2  1  0  0  0  0
  7  6  2  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
M  END
> <DATABASE_ID>
DB08254

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC2=CC=CC=C2C=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>
KVBGVZZKJNLNJU-UHFFFAOYSA-N

> <FORMULA>
C10H8O3S

> <MOLECULAR_WEIGHT>
208.234

> <EXACT_MASS>
208.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999984349007

> <JCHEM_AVERAGE_POLARIZABILITY>
20.285995331894057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
2.143629289333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8054580956544342

> <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>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Naphthalenesulfonic acid

> <SYNONYMS>
beta-Naphthalenesulfonic acid; beta-Naphthylsulfonic acid; Naphthalene-2-sulfonic acid; β-naphthalenesulfonic acid; β-naphthylsulfonic acid

$$$$