Mrv1909 06162103292D          

 13 14  0  0  0  0            999 V2000
   -0.4869    1.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.3605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8296    0.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.0126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6598    0.3760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1870    1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.4413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2097   -1.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.0126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0015   -0.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -0.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  6  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
  6 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04658

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Calystegine B2

> <SYNONYMS>
Calystegine B(2)

$$$$