444635
  -OEChem-10051719423D

 28 28  0     1  0  0  0  0  0999 V2000
   -2.9252   -0.4088    0.1652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    0.1248   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.6405   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.0485   -1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    2.8756    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    2.4212   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -2.2314    0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -0.0126   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -1.7377   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.1346    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    0.5053    0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413   -0.8616   -0.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4449    1.6354   -0.2047 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5960   -0.9384    0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8966    1.4200    0.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2667   -2.2493    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    0.5994    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -1.6871    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    1.7206   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -0.8276    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.5498    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -2.3824   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -3.1074    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -0.4398   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.5711    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    2.5405    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -1.4616    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.9504   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01818

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6-/m1/s1

> <INCHI_KEY>
HHRMGTRTCHNCRO-FDROIEKHSA-N

> <FORMULA>
C6H12O9S

> <MOLECULAR_WEIGHT>
260.219

> <EXACT_MASS>
260.020202672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000522061676522

> <JCHEM_AVERAGE_POLARIZABILITY>
21.802687107019104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-4.729415807583714

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.300440238027804

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9980021667040393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98112808794708

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
45.9152

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$