Mrv0541 05061309062D          

 11 12  0  0  0  0            999 V2000
    0.7364   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015262

> <DATABASE_NAME>
foodb

> <SMILES>
OC1CC(O)C2(O)CCC1N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c9-5-3-6(10)7(11)2-1-4(5)8-7/h4-6,8-11H,1-3H2

> <INCHI_KEY>
FSMRMYVITPBGGD-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.513421941558931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,4-triol

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.4581674610000002

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.163239059688124

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.450685879888638

> <JCHEM_PKA_STRONGEST_BASIC>
9.165483650948985

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
37.9739

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015262

> <GENERIC_NAME>
Calystegine A7

$$$$