Mrv0541 05041404482D          

 17 17  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  6  0  0  0
  6 10  1  1  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
  5 12  1  6  0  0  0
  2 13  1  6  0  0  0
  3 14  1  6  0  0  0
  4 15  1  1  0  0  0
  5 16  1  1  0  0  0
  6 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03584

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
KGSURTOFVLAWDC-QZABAPFNSA-N

> <FORMULA>
C6H12O5S

> <MOLECULAR_WEIGHT>
196.221

> <EXACT_MASS>
196.040544184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003246544956827727

> <JCHEM_AVERAGE_POLARIZABILITY>
18.361720240987516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.977252249333333

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.33903653750651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.493529658123693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603616911099078

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
42.133399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03584

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01645; EXPT02895; EXPT01648; DB03188; DB03599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Thio-beta-D-glucopyranose

> <SYNONYMS>
4-deoxy-4-Thio-beta-D-glucopyranose; 4-Thio-β-D-glucopyranose

$$$$