Mrv1909 09012017102D          

 23 24  0  0  0  0            999 V2000
    0.6159   -0.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8268   -1.2654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6456   -1.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9381   -0.5470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3044   -0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    0.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2328   -0.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5198   -0.8850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8026   -0.4739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7984    0.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    0.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0895   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -1.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.7722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -1.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.4701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    1.0424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    2.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  6  0  0  0
  1 12  1  6  0  0  0
  1  2  1  0  0  0  0
  8 13  1  6  0  0  0
  2  3  1  0  0  0  0
  7 14  1  1  0  0  0
  3  4  1  0  0  0  0
  6 15  1  1  0  0  0
  4  5  1  0  0  0  0
 11 16  1  1  0  0  0
  5  1  1  0  0  0  0
  1 17  1  1  0  0  0
  6  7  1  0  0  0  0
  3 18  1  1  0  0  0
  7  8  1  0  0  0  0
  4 19  1  6  0  0  0
  8  9  1  0  0  0  0
  2 20  1  6  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 17 22  1  0  0  0  0
 11  6  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15049

> <DATABASE_NAME>
drugbank

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

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-1.8074508246700592e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.827201662478785

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.50362789928968

> <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>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sucralose

> <SYNONYMS>
Sucralose; Trichlorosucrose

> <INTERNATIONAL_BRANDS>
Splenda

$$$$