Mrv0541 10231213152D          

 36 37  0  0  0  0            999 V2000
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -4.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
  7 18  1  1  0  0  0
  8 19  1  6  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 23  4  1  0  0  0  0
 13 23  1  6  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  6  1  0  0  0  0
 25 13  1  0  0  0  0
 12 26  1  6  0  0  0
 14 26  1  1  0  0  0
  5 27  1  1  0  0  0
  6 28  1  6  0  0  0
  7 29  1  6  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  1  0  0  0
 12 34  1  1  0  0  0
 13 35  1  1  0  0  0
 14 36  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB001593

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1

> <INCHI_KEY>
QBQSGZSHVKFNMZ-SASNSOKNSA-N

> <FORMULA>
C14H24O12

> <MOLECULAR_WEIGHT>
384.3332

> <EXACT_MASS>
384.126776232

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67115346522537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-4.262249453333334

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.478757363563844

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.931964785115541

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
77.4882

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-maltose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21184

> <GENERIC_NAME>
Acetyl-maltose

$$$$