Mrv1718005071812412D          

 12 12  0  0  0  0            999 V2000
   16.7886  -10.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886   -6.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886   -9.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886   -7.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -8.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0742   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0742   -8.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0741  -10.5650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3596  -10.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0741  -11.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886  -10.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02101

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02101

> <NAME>
hydroquinone sulfate

> <UNII>
P938AXP4T2

$$$$