Mrv1909 12102017402D          

 13 13  0  0  0  0            999 V2000
    1.2377   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
  7  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15992

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=CC(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)

> <INCHI_KEY>
QDRCGSIKAHSALR-UHFFFAOYSA-N

> <FORMULA>
C7H8O5S

> <MOLECULAR_WEIGHT>
204.2

> <EXACT_MASS>
204.009244532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973757139588455

> <JCHEM_AVERAGE_POLARIZABILITY>
18.2534737349851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
0.6929159453333331

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.353376250780203

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.577837698401777

> <JCHEM_PKA_STRONGEST_BASIC>
-4.91204636024515

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
45.1246

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-guaiacolsulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfogaiacol

> <SYNONYMS>
4-Guaiacolsulfonic acid; Sulfogaiacol

$$$$