Mrv1652305062021452D          

 23 23  0  0  1  0            999 V2000
   11.2549   -6.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838   -6.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549   -9.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259   -8.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838   -8.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1128   -5.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838   -4.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259   -5.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8272   -4.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3983   -2.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8272   -2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549   -8.2971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5404   -7.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9693   -7.8846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5404   -7.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9693   -7.0596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3983   -5.4096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3983   -4.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8259   -6.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838   -5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1128   -4.1721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1128   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8272   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 20  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
  8 19  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016332

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
SERLAGPUMNYUCK-BLEZHGCXSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.3124

> <EXACT_MASS>
344.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.19589109757235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-5.500854494333333

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.62497200664561

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.059471089136377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223187896

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
70.8169

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isomalt

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isomalt

> <CAS>
64519-82-0

$$$$