Mrv1718004051813422D          

 13 13  0  0  0  0            999 V2000
    0.0000   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02031

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OS(=O)(=O)OC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
WGNAKZGUSRVWRH-UHFFFAOYSA-N

> <FORMULA>
C7H8O4S

> <MOLECULAR_WEIGHT>
188.201

> <EXACT_MASS>
188.014329434

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.167826547239486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
1.7077885373333332

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0403797360664067

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
43.0719

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02031

> <NAME>
p-cresol sulfate

> <UNII>
56M34ZQY1S

$$$$