Mrv0541 02231217492D          

 12 13  0  0  1  0            999 V2000
    2.6227    0.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1174   -1.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5478   -2.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5640    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1990   -0.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4975   -0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04658

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=FXFBVZOJVHCEDO-IBISWUOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.663574893300957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
175.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.148462142

> <ALOGPS_LOGS>
0.62

> <JCHEM_MASS>
175.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.075446024332724

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.129613675619893

> <JCHEM_PKA_STRONGEST_BASIC>
8.572879603048014

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
39.071

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

$$$$