445564
  -OEChem-10051720183D

 24 24  0     1  0  0  0  0  0999 V2000
    1.0842   -2.7947    0.3864 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    1.2017   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -2.0685   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.4659    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    2.6520   -0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.1472    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -1.2179   -0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0652   -1.0831    0.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2279   -0.0104    0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6182    0.2995   -0.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6817    1.4130    0.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6578   -0.0047   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -1.2777   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -1.2569    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    0.0411    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.3660   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.4716    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    0.0486   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.8824    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -3.6027   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -1.9280   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.3573    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    3.3505    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    1.1376   -0.1822 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  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  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>
DB03584

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$