446807
  -OEChem-02132020543D

 28 28  0     1  0  0  0  0  0999 V2000
    2.8623    0.0405    0.0373 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    0.2359    1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.7970    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -0.4810   -1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -2.5480    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -0.2643   -1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    2.8131    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    1.2618   -0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -0.5564    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -0.7776   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    0.0468    0.5461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0090   -1.0479   -0.4864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9238    0.9768    0.7836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3157   -1.7681   -0.1474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4656   -0.7855    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1511    2.0570   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.4448    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.7896   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.5240    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -2.4477   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -1.3467    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    1.6483   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    2.7354   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -1.2051   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -1.9474    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -0.0770   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    2.2019    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    1.9249   -0.8808 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 13  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 14  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 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  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>
DB02837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
LOTQRUGOUKUSEY-DGPNFKTASA-N

> <FORMULA>
C6H12O9S

> <MOLECULAR_WEIGHT>
260.219

> <EXACT_MASS>
260.020202672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000512214463282

> <JCHEM_AVERAGE_POLARIZABILITY>
21.510252392943574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-4.729368599671475

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.304514665791906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9979169098077907

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982830519980064

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
45.9152

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-tetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$