Mrv1909 02142018042D          

 24 23  0  0  0  0            999 V2000
   -1.7749   -0.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0640   -1.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3530   -1.0455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3530   -0.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0640    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.3002    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
    0.3578    1.0455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1107    1.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8217    1.0455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5325    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0640    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -0.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -1.7540    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>
DBSALT002935

> <DATABASE_NAME>
drugbank

> <SMILES>
O.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.H2O/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;1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;/m0./s1

> <INCHI_KEY>
LXMBXZRLTPSWCR-XBLONOLSSA-N

> <FORMULA>
C12H26O12

> <MOLECULAR_WEIGHT>
362.328

> <EXACT_MASS>
362.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3630860801364887e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.72563927359565

> <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 hydrate

> <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>
70.81689999999999

> <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>
DBSALT002935

> <NAME>
Lactitol monohydrate

> <DRUG_DRUGBANK_ID>
DB12942

> <DRUG_NAME>
Lactitol

> <CAS_NUMBER>
81025-04-9

> <UNII>
UH2K6W1Y64

$$$$