
  Mrv0541 02231218512D          

 23 24  0  0  1  0            999 V2000
    0.7116    0.4159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    1.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7116   -0.4159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1416    0.4159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4300    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -1.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1416    1.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.4159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -0.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  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  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
  7 11  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000214

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[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(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
HDTRYLNUVZCQOY-LIZSDCNHSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.2047337584684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427499300678097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9058964768732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084769765199

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,α'-trehalose

> <JCHEM_VEBER_RULE>
0

$$$$
