Mrv1652303192001263D          

 23 24  0  0  0  0            999 V2000
    3.3980    0.7108   -2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.8089    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    0.4605   -0.8979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3379   -0.3832    1.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7155   -0.2957    0.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0447   -0.4576    1.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1073   -0.7477   -1.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5202   -0.3472   -1.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6317   -0.0404    1.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4590   -0.0624    0.1340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2491   -0.2326    0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8619    0.0077    0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5368    1.4904   -2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    1.4625    2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    0.3317    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -1.7951    1.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -0.4427   -2.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.8061   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.8679    2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -0.8318   -0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.9372    0.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -0.3138   -0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -0.7566    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000241

> <DATABASE_NAME>
CDB

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

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.297

> <EXACT_MASS>
342.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.315887837969633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S,6S)-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>
α-mannobiose

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000241

> <GENERIC_NAME>
cellulose

$$$$