Mrv2104 06072104262D          

 12 13  0  0  0  0            999 V2000
    0.8937   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2608   -1.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7523   -1.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7948   -1.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7385   -0.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -0.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  6 11  1  6  0  0  0
  7 12  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000827

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1C2CC[C@](O)(N2)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/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+/s2

> <INCHI_KEY>
FXFBVZOJVHCEDO-CUKPGACYNA-N

> <FORMULA>
C7H13NO4

> <MOLECULAR_WEIGHT>
175.184

> <EXACT_MASS>
175.084457903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9739498986148826

> <JCHEM_AVERAGE_POLARIZABILITY>
16.54931710864173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$