24478
  -OEChem-10061700093D

  7  6  0     0  0  0  0  0  0999 V2000
    0.0539    0.0001    0.0694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.0001   -0.3618 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.3034   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.3017   -0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    0.0017    1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -1.2920   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.2883   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)

> <INCHI_KEY>
DHCDFWKWKRSZHF-UHFFFAOYSA-N

> <FORMULA>
H2O3S2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
113.94453531

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.090859093408966

> <JCHEM_AVERAGE_POLARIZABILITY>
8.511996271743211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxy-1lambda6-disulfen-1-one

> <JCHEM_LOGP>
0.04831756099999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.301029995663981

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6989700043360183

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
21.7617

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$