Mrv0541 02011302152D          

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  -10.8429   -7.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5573   -7.6411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5573   -8.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8429   -8.8786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1284   -8.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1284   -7.6411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.8429   -9.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2718   -8.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2718   -7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9863   -7.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2705   -9.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032216

> <DATABASE_NAME>
chemdb

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

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.20300070171048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-O-beta-D-Galactopyranosyl-D-galactose

> <CAS>
5077-31-6

$$$$