Mrv2104 10252319142D          

 12 12  0  0  0  0            999 V2000
   -1.9485    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.3750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003024

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
QQOGTJREOAHYMT-UHFFFAOYSA-N

> <FORMULA>
C6H6O5S

> <MOLECULAR_WEIGHT>
190.17

> <EXACT_MASS>
189.993594467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.009832407629329

> <JCHEM_AVERAGE_POLARIZABILITY>
15.849578555075754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxyphenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
0.8908018263333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.003048816995816

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4479155713072167

> <JCHEM_PKA_STRONGEST_BASIC>
-6.028147224078655

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
40.0116

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
resorcinol sulfate

> <JCHEM_VEBER_RULE>
0

$$$$