1117
  -OEChem-07121817413D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.6107   -0.3493 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1032    0.6512    1.3185 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.0045   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.0450    0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <DATABASE_ID>
DB14546

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2

> <INCHI_KEY>
QAOWNCQODCNURD-UHFFFAOYSA-L

> <FORMULA>
O4S

> <MOLECULAR_WEIGHT>
96.063

> <EXACT_MASS>
95.951729178

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805309097760695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfate

> <JCHEM_VEBER_RULE>
0

$$$$