31346
  -OEChem-10061700193D

  9  8  0     0  0  0  0  0  0999 V2000
    2.6501    0.0845    0.0066 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    0.1545    0.0150 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -0.9627   -0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.9891   -1.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.7140    1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -0.9794   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -1.5766   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -1.6371    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.3614   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/CH3IO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5)

> <INCHI_KEY>
RDFJFVXMRYVOAC-UHFFFAOYSA-N

> <FORMULA>
CH3IO3S

> <MOLECULAR_WEIGHT>
222.0

> <EXACT_MASS>
221.88476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
12.50384090350783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iodomethanesulfonic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
0.2212135673333334

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8056218899267389

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
29.325499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodomethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$