Mrv0541 05061310192D          

 23 25  0  0  0  0            999 V2000
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   -0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   -2.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -0.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.1790    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22  5  1  0  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031606

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2

> <INCHI_KEY>
IWKGAFMTKIYREN-UHFFFAOYSA-N

> <FORMULA>
C13H23NO9

> <MOLECULAR_WEIGHT>
337.323

> <EXACT_MASS>
337.137281339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33191734904078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-3.919297787666666

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.403912068899825

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.876031955311333

> <JCHEM_PKA_STRONGEST_BASIC>
8.499037619978546

> <JCHEM_POLAR_SURFACE_AREA>
172.09999999999997

> <JCHEM_REFRACTIVITY>
71.4843

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-O-alpha-D-Galactopyranosylcalystegine B2

$$$$