Mrv1909 02142018022D          

 23 23  0  0  0  0            999 V2000
   -1.7750   -0.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7750   -1.0456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0641   -1.4639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3531   -1.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3531   -0.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0641    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -2.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.0456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1107    1.4639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8218    1.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5327    1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    1.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    1.4639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0641    1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    2.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    2.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 12 11  1  6  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
  6  1  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1  7  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
  4  8  1  6  0  0  0
 17 18  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  9  1  1  0  0  0
 13 20  1  6  0  0  0
  2  3  1  0  0  0  0
 14 21  1  6  0  0  0
  3 10  1  1  0  0  0
 17 22  1  1  0  0  0
  3  4  1  0  0  0  0
  5 11  1  1  0  0  0
  7 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12942

> <DATABASE_NAME>
drugbank

> <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-JVCRWLNRSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.3124

> <EXACT_MASS>
344.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005175338634870545

> <JCHEM_AVERAGE_POLARIZABILITY>
31.980754155713647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,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>
lactitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12942

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lactitol

> <SYNONYMS>
Lactitol; Lactitolum

> <PRODUCTS>
Pizensy

> <INTERNATIONAL_BRANDS>
Importal

> <SALTS>
Lactitol monohydrate

$$$$