Mrv0541 02241214582D          

 11 12  0  0  0  0            999 V2000
   -0.7625    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -0.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025232

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC2CCC(O)C1(O)N2

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

> <INCHI_KEY>
YOBNKFROEGVQPW-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.833609584170635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,7-triol

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.2294659950000002

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.045347856504655

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.597638055203074

> <JCHEM_PKA_STRONGEST_BASIC>
9.049900211788795

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
37.863499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,7-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Calystegine A6

> <CAS>
177794-04-6

> <TYPES>
PFAS; Phytotoxin

$$$$