Mrv1572004021621052D          

 23 24  0  0  0  0            999 V2000
   -0.3573   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8250    0.0000 C   0  0  2  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
   -0.3573   -2.0625    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
   -1.0718   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0716    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    0.8248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0716    0.4124    0.0000 C   0  0  1  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    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4124    0.0000 O   0  0  0  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
   -0.3573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 16  1  1  0  0  0
  2  3  1  0  0  0  0
  3 19  1  6  0  0  0
  3  4  1  0  0  0  0
  4 20  1  1  0  0  0
  1  5  1  0  0  0  0
  5 22  1  1  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 12 16  1  6  0  0  0
 18 17  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02061

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
GUBGYTABKSRVRQ-CUHNMECISA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.297

> <EXACT_MASS>
342.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.275057751022988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17368931723461

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-cellobiose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02061

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cellobiose

> <SYNONYMS>
1-beta-D-Glucopyranosyl-4-D-glucopyranose; 4-beta-d-glucopyranosyl-d-glucopyranose; 4-o-beta-d-glucopyranosyl-d-glucose; 4-O-β-D-glucopyranosyl-D-glucopyranose; 4-β-D-glucopyranosyl-D-glucopyranose; Cellose; D-(+)-cellobiose; D-cellobiose; D-glucosyl-β-(1-4)-D-glucose

$$$$