
  Mrv0541 02231219022D          

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    1.0135    1.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2774    0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.1209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7283    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4465    0.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7283   -0.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4231    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -1.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1649    0.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700   -1.5540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2561   -1.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    2.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8882   -1.1415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5995    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -2.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    3.0084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5908    1.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8733   -1.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    3.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    2.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5908    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3056    3.0084    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4430    3.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0880    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3739   -3.1791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9444   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -2.7666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8035   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -1.9416    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
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  8 14  1  6  0  0  0
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  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 29 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000327

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1

> <INCHI_KEY>
LUEWUZLMQUOBSB-AYQJAVFRSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
62.181928785528385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.867979094355295

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191626386596173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6853222270648764

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.16330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
