Mrv1652305052017392D          

 23 23  0  0  1  0            999 V2000
   12.4843  -10.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7732   -9.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4843  -11.0996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0621  -10.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7732  -11.5179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2372  -11.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621  -11.0996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3509   -9.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732  -12.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509  -11.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398  -10.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2005   -9.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715   -9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571   -8.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3439   -8.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0582   -9.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2005   -9.0702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6294   -9.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6294   -9.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9148   -8.6577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9148   -7.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4860   -8.6577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4860   -7.8328    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  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  5  7  1  0  0  0  0
  1 12  1  6  0  0  0
 13 22  1  0  0  0  0
 22 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB020369

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1

> <INCHI_KEY>
VQHSOMBJVWLPSR-WUJBLJFYSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.3124

> <EXACT_MASS>
344.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.839460903434208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-5.500854494333333

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.710069436426757

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099718922094596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974505917782067

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
70.81689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maltitol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020369

> <GENERIC_NAME>
Maltitoll

$$$$