5152822
  -OEChem-10061700133D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.0001   -0.0001   -0.1679 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.0009    1.4896 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.1446   -0.4396 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8367   -1.1611   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    1.3050   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    0.7275    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    0.0561    1.8473 H   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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
DB11309

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(O)(=O)=O

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

> <INCHI_KEY>
QAOWNCQODCNURD-UHFFFAOYSA-N

> <FORMULA>
H2O4S

> <MOLECULAR_WEIGHT>
98.078

> <EXACT_MASS>
97.967379242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999960608374163

> <JCHEM_AVERAGE_POLARIZABILITY>
6.5092759681163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfuric acid

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0343490541919906

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
13.7708

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$