Mrv1909 01022004252D          

 24 25  0  0  0  0            999 V2000
    0.7144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 13  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
 14  3  1  6  0  0  0
 16  4  1  1  0  0  0
 17  5  1  6  0  0  0
 18  6  1  6  0  0  0
 20  7  1  1  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 22  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  6  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  1  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04096

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1

> <INCHI_KEY>
WXSNJJDPPISYEF-ZNLUKOTNSA-N

> <FORMULA>
C12H21NO10

> <MOLECULAR_WEIGHT>
339.2958

> <EXACT_MASS>
339.116545897

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00013725336822689228

> <JCHEM_AVERAGE_POLARIZABILITY>
30.732472205593726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}piperidin-2-one

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-5.245269435666668

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.102679918073987

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.90126446348943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7920918360416707

> <JCHEM_POLAR_SURFACE_AREA>
189.17

> <JCHEM_REFRACTIVITY>
69.14189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04096

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00398

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4R,5R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-oxo-3-piperidinyl beta-D-glucopyranoside

$$$$