Mrv1909 02232023102D          

 12 12  0  0  0  0            999 V2000
    1.0717    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03859

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
JUSMHIGDXPKSID-DVKNGEFBSA-N

> <FORMULA>
C6H12O5S

> <MOLECULAR_WEIGHT>
196.221

> <EXACT_MASS>
196.040544184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022220075820881816

> <JCHEM_AVERAGE_POLARIZABILITY>
18.289317279723008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-1.9654307136666667

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695860462693581

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.643545154822897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979745735197704

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
42.14379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03859

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-thio-beta-D-glucopyranose

> <SYNONYMS>
1-thio-b-D-glucose; 1-thio-β-D-glucose; beta-D-Thioglucose; β-D-Glc-SH; β-D-Glcp-SH

$$$$