Mrv1909 07262218152D          

 24 24  0  0  0  0            999 V2000
   -0.7145    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  6  0  0  0
 19 20  1  0  0  0  0
  4 21  1  1  0  0  0
  3 22  1  6  0  0  0
  2 23  1  1  0  0  0
  8 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB16867

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[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>
344.313

> <EXACT_MASS>
344.131861593

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3630860801364887e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.62920920492118

> <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_NEUTRAL_CHARGE>
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>
70.8169

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosemary acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16867

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Maltitol

> <SYNONYMS>
Maltitol

$$$$