Mrv2104 04042214012D          

 16 17  0  0  1  0            999 V2000
    0.5048   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -0.9269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8628    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9445   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5048    0.7433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2994    0.9269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5311    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -0.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -1.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -1.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  3  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
  7 12  1  6  0  0  0
  3 13  1  6  0  0  0
  4 14  1  1  0  0  0
  5 15  1  1  0  0  0
  6 16  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002433

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1

> <INCHI_KEY>
BQFFLYRIKODYEN-CXNFULCWSA-N

> <FORMULA>
C7H13NO4

> <MOLECULAR_WEIGHT>
175.184

> <EXACT_MASS>
175.084457903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9677965290387642

> <JCHEM_AVERAGE_POLARIZABILITY>
16.65163287494589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-2.166820226

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.523821953270447

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169415574231909

> <JCHEM_PKA_STRONGEST_BASIC>
8.47796595124574

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
38.767799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$