Mrv1718003251823112D          

 31 33  0  0  0  0            999 V2000
    0.0663   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -0.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -2.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7808   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0663   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6481   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6481   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3626    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5183   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0771    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2658   -1.6671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6481    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3626    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -0.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  6  0  0  0
 20  2  1  6  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  6  0  0  0
 22  8  1  1  0  0  0
 25  9  1  6  0  0  0
 10 26  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  6  0  0  0
 16 21  1  0  0  0  0
 16 31  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  1  0  0  0
 24 27  1  1  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04596

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1

> <INCHI_KEY>
GZJXZKGVHLWBOW-AISSFXTFSA-N

> <FORMULA>
C15H22O14

> <MOLECULAR_WEIGHT>
426.3268

> <EXACT_MASS>
426.100955412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94115658358332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.9120697219999996

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.304764774685732

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.627328725786414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6860458027756575

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
81.73169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-O-{4,6-O-[(1S)-1-Carboxyethylidene]-β-D-mannopyranosyl}-D-glucopyranuronic acid

$$$$