161220
  -OEChem-05071812413D

 18 18  0     0  0  0  0  0  0999 V2000
    2.4338    0.0022   -0.2568 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.0113    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -0.0073   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.1322    0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -1.1937   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    1.3086   -0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.0063    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    1.2121    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.2039    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.0025   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.2076    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -1.2083    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    2.1586    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -2.1469    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    2.1501   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -2.1578   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -0.9286   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.4707    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FPXPQMOQWJZYBL-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)

> <INCHI_KEY>
FPXPQMOQWJZYBL-UHFFFAOYSA-N

> <FORMULA>
C6H6O5S

> <MOLECULAR_WEIGHT>
190.17

> <EXACT_MASS>
189.993594467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.879416904230805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-hydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
0.8908018263333332

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.495068650723034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.458395937649457

> <JCHEM_PKA_STRONGEST_BASIC>
-5.953792236729968

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
40.0116

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$