
  Mrv0541 02231218182D          

 23 24  0  0  1  0            999 V2000
   -0.9016    0.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6208    0.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -0.4819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3363    0.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5220    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -0.8943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1862   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -0.4819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0372    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6208   -1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9457    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -0.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5257   -0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    0.7630    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6648   -0.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9457   -1.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -0.4746    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
 11  6  1  1  0  0  0
  7 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 19 22  1  4  0  0  0
 20 23  1  6  0  0  0
  7  9  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000015

> <DATABASE_NAME>
M2MDB

> <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-ABXHMFFYSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.969712846476867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-6-({[(2S,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>
D-melibiose

> <JCHEM_VEBER_RULE>
0

$$$$
