124434
  -OEChem-06152123293D

 25 26  0     1  0  0  0  0  0999 V2000
    2.6571    0.1890    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    2.1120   -0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.7495   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    2.0401    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -1.0825    1.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.1102    0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5064   -1.5035    0.4049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4759    1.1859    0.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2847   -0.8717   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -1.7791   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.3578    0.4397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9835    0.9273   -0.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9398   -2.4153    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    1.6739    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -1.4851   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.2234   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.5849   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -2.8257   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.1487    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    0.8802   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.6392    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.6553    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    1.8061   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -1.5608    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    2.8367   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04658

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC[C@](O)(N1)[C@@H](O)[C@H](O)[C@H]2O

> <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>
FXFBVZOJVHCEDO-IBISWUOJSA-N

> <FORMULA>
C7H13NO4

> <MOLECULAR_WEIGHT>
175.1824

> <EXACT_MASS>
175.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9739499110026971

> <JCHEM_AVERAGE_POLARIZABILITY>
16.676673646788945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.07544602433272

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.129613675619897

> <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,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$