446806
  -OEChem-02112022403D

 25 26  0     1  0  0  0  0  0999 V2000
    2.5138   -0.3218    0.0486 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.6861    1.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.2266   -0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.6682   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -2.4154   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.9086   -0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.1052   -1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    0.0444    1.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.6917   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -0.7276    0.6278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0761   -1.0574   -0.7399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2568   -0.1137   -0.7037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1253    0.6763    0.5941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7969   -0.3370    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    1.7214    0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1629   -1.5027    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.8577   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.3211   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    0.9707    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    0.5402    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877   -1.1851    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    2.0053    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -2.6629    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    2.6461   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.1818   -1.9845 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
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  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 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01981

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$