Mrv1909 02122003402D          

 17 18  0  0  0  0            999 V2000
   -0.9805   -1.6723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    0.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -0.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -2.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0937    1.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5903    0.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6207   -0.5625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8217    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.2888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2761   -0.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
 13  4  1  1  0  0  0
 11  5  1  1  0  0  0
 15  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  1  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  6  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01981

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CO[C@@]([H])([C@H]1O)[C@@H](OS(O)(=O)=O)[C@@H](O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5-,6+/m1/s1

> <INCHI_KEY>
BBGPRYFPTZDJIZ-PHYPRBDBSA-N

> <FORMULA>
C6H10O8S

> <MOLECULAR_WEIGHT>
242.204

> <EXACT_MASS>
242.009637986

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000507853514669

> <JCHEM_AVERAGE_POLARIZABILITY>
19.683814656318507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,3S,4R,5S,8S)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-3.611261595122635

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.30174156314575

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.058360215001017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654658237199515

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
42.405100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine 3',5'-diphosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01981

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01183

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6-Anhydro-2-(hydrogen sulfate)-alpha-D-galactopyranose

$$$$