Mrv0541 05061309072D          

 13 14  0  0  0  0            999 V2000
    0.1143   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  1  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  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025233

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC2(O)NC1C(O)C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2

> <INCHI_KEY>
GGOJRYWHKVYFQK-UHFFFAOYSA-N

> <FORMULA>
C7H13NO5

> <MOLECULAR_WEIGHT>
191.1818

> <EXACT_MASS>
191.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.189082913803613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-2.8571149069999997

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.012332754598756

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074419668656592

> <JCHEM_PKA_STRONGEST_BASIC>
7.923207715514753

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
39.86489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Calystegine C1

> <CAS>
156705-04-3

> <SYNONYMS>
Calystegine C2

$$$$