Mrv1652305221920512D          

 31 32  0  0  1  0            999 V2000
    2.2501    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5356    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    2.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804    1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    2.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    3.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    6.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    6.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    3.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
  6 16  1  1  0  0  0
  7 17  1  6  0  0  0
  8 18  1  6  0  0  0
 10 19  1  1  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
  9 22  1  6  0  0  0
 11 22  1  1  0  0  0
 23  5  1  0  0  0  0
 23 12  1  0  0  0  0
  4 24  1  6  0  0  0
  5 25  1  6  0  0  0
  6 26  1  6  0  0  0
  7 27  1  6  0  0  0
  8 28  1  1  0  0  0
  9 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022215

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12?/m1/s1

> <INCHI_KEY>
JCQLYHFGKNRPGE-DNMRROERSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.555015710536328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.14358974589683

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279233031724532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653436563

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.77409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
actilax

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022215

> <GENERIC_NAME>
Lactulose

$$$$