Mrv0541 05061310322D          

 12 13  0  0  0  0            999 V2000
    0.7292   -1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.6426    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
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031946

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C2CCC(O)(N2)C(O)C1O

> <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

> <INCHI_KEY>
FXFBVZOJVHCEDO-UHFFFAOYSA-N

> <FORMULA>
C7H13NO4

> <MOLECULAR_WEIGHT>
175.1824

> <EXACT_MASS>
175.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.31541680506856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.075446024332724

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.129613675619893

> <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>
8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Calystegine B2

> <CAS>
127414-85-1

$$$$