Mrv1909 02142001542D          

 16 16  0  0  0  0            999 V2000
    0.3575    1.5013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    0.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    2.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0727   -0.1493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3575   -0.1493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0727   -0.9772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3575   -1.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0727    0.2620    0.0000 C   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
 11  3  1  1  0  0  0
 12  4  1  1  0  0  0
 14  5  1  6  0  0  0
 15  6  1  1  0  0  0
  7 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02837

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02837

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01646; DB03377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Hydrogen sulfate)-beta-D-galactopyranose

> <SYNONYMS>
4-(Hydrogen sulfate)-beta-D-galactopyranose; 4-O-Sulfo-β-D-galactopyranose

$$$$