445999
  -OEChem-10051720233D

 24 24  0     1  0  0  0  0  0999 V2000
    1.2771    2.7558   -0.3489 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -2.9169    0.2306 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -1.2105    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.2081    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -0.2148   -0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.3429   -0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.2148    0.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9719    1.1837   -0.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2414   -0.0393   -0.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6309   -0.1570    0.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7651   -1.3273   -0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6674   -0.1538    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    1.2573    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.3699   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.0800   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.2014    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -1.3628   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.2214    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.6865   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    3.6053    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    2.0730    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.0753   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -3.7049   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.4019    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  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>
DB03857

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
MUOMBPNNVXJUGT-UKFBFLRUSA-N

> <FORMULA>
C6H12O4S2

> <MOLECULAR_WEIGHT>
212.287

> <EXACT_MASS>
212.017700252

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.028288191206949954

> <JCHEM_AVERAGE_POLARIZABILITY>
20.360478295203492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-disulfanyloxane-3,4-diol

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.0101437450000004

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.559797940497175

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.588249317806104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.959030895938965

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
48.35379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$