Mrv1572004221604032D          

 31 32  0  0  1  0            999 V2000
   -1.6689    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    3.3593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9605    0.2208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7674    0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2169    3.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3195    0.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0645    1.4470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4506    3.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2575    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1956    2.5747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8405    4.4212    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    1.4186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -0.7353    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    4.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    2.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    4.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    0.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  5  2  1  1  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  1  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
  6 15  1  1  0  0  0
 16  2  1  0  0  0  0
  7 17  1  1  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 10 20  1  6  0  0  0
 21  5  1  0  0  0  0
 21 11  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 11 23  1  6  0  0  0
 12 23  1  6  0  0  0
  4 24  1  1  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  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 11 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM007585

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CCl)O[C@@](CCl)(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(Cl)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <FORMULA>
C12H19Cl3O8

> <MOLECULAR_WEIGHT>
397.63

> <EXACT_MASS>
396.0145507

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.87563914113379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.46505939566666704

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.503627899289683

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908519815693234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9661279707095742

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
77.92710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
splenda

> <JCHEM_VEBER_RULE>
0

> <NAME>
SUCRALOSE

> <CAS>
56038-13-2

> <SYNONYMS>
(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

$$$$