Mrv0541 02231216272D          

 23 24  0  0  1  0            999 V2000
    1.8370   -0.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0319    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0938    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1978    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    1.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7484   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5432   -1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    0.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0979    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.9140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103    2.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6242    2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1341    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02772

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m0/s1

> <INCHI_KEY>
InChIKey=CZMRCDWAGMRECN-MTNNYNCSSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.32225456395009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.38

> <JCHEM_MASS>
342.2965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.393795156229878

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.77409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sucrose

$$$$