444809
  -OEChem-02232018103D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.3710    2.9495   -0.2764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.1647   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -2.4299    0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -2.1707   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.3157    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    1.1187    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.2552   -0.2442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0105   -1.1608    0.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2379   -0.0326    0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6146    0.1999   -0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7009    1.3419    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6718   -0.0412   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.3389   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -1.3600    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.0010    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    0.2319   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    1.3945    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -0.0021   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -0.9234    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -3.1878    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -2.0773   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.1367    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    2.9957    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    1.0742    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03859

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$