Mrv1902 04091913042D          

 20 21  0  0  0  0            999 V2000
   -1.0053    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2909    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0053   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7198   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7198    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4466    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6039   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -1.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    1.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11  4  1  6  0  0  0
 12  5  1  1  0  0  0
 13  6  1  6  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  1  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01651

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CO[C@](C)(O[C@]1([H])[C@H](O)[C@@H](O)[C@H](OC)O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1

> <INCHI_KEY>
ZDZVLEQWFATHTF-IJWOWSJNSA-N

> <FORMULA>
C10H16O8

> <MOLECULAR_WEIGHT>
264.2292

> <EXACT_MASS>
264.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.265073218795226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.8183821106666671

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.276722485126546

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9557307685190923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6860286494061367

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
54.202200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CDG

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01651

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside

> <SYNONYMS>
Methyl 4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactopyranoside

$$$$