Mrv1718003251822532D          

 23 24  0  0  0  0            999 V2000
   -0.3571   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3573   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5007    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0718    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  1  0  0  0
  2  4  1  0  0  0  0
  2  7  1  6  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  6  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  4  0  0  0
 13 15  1  0  0  0  0
 13 19  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 21  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04116

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1

> <INCHI_KEY>
DLRVVLDZNNYCBX-VDGMBKLFSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06264621835331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133081366054801

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.248198780146973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allolactose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04116

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allolactose

> <SYNONYMS>
6-O-β-D-galactopyranosyl-D-glucopyranose

$$$$