Mrv1718003261812292D          

 31 32  0  0  0  0            999 V2000
    0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 11  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
 15  3  1  0  0  0  0
 16  8  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
  4 22  1  0  0  0  0
 13 22  1  0  0  0  0
  4 23  1  6  0  0  0
  6 24  1  6  0  0  0
  7 25  1  1  0  0  0
 26  8  1  0  0  0  0
  9 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03269

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)O[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N[C@@]1([H])C=C(CO)C([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8?,9+,10+,11+,12-,13-/m1/s1

> <INCHI_KEY>
RBZIIHWPZWOIDU-MKXIPYFISA-N

> <FORMULA>
C13H23NO8

> <MOLECULAR_WEIGHT>
321.3236

> <EXACT_MASS>
321.142366717

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.35332605637467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-6-methyl-5-{[(1S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-4.072887565333334

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.656803755642827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.306118515623133

> <JCHEM_PKA_STRONGEST_BASIC>
6.7316178034327745

> <JCHEM_POLAR_SURFACE_AREA>
162.86999999999998

> <JCHEM_REFRACTIVITY>
72.7758

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-6-methyl-5-{[(1S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03269

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-Dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}hexopyranose

$$$$