
  Mrv0541 02231219012D          

 34 36  0  0  1  0            999 V2000
   -0.5647   -0.4434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5647    0.3752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6525   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1554    0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8717   -0.4434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1554   -1.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    0.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -2.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5843   -0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -1.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6271   -2.5887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1983   -2.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    1.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3473   -2.1755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0597   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    2.5243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0364    1.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0560   -2.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761   -1.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0364    0.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.5243    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8230    2.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    2.9412    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
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 31 34  1  4  0  0  0
  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000315

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1

> <INCHI_KEY>
FYGDTMLNYKFZSV-DZOUCCHMSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65394630944492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.961306122075309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215222724145232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.74999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maltotriose

> <JCHEM_VEBER_RULE>
0

$$$$
