Mrv1652306131722052D          

 23 24  0  0  1  0            999 V2000
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.7611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0275   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  1  0  0  0
 10 19  1  0  0  0  0
  5 20  1  1  0  0  0
  4 21  1  6  0  0  0
  3 22  1  1  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11335

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1

> <INCHI_KEY>
MLSJBGYKDYSOAE-DCWMUDTNSA-N

> <FORMULA>
C12H18O11

> <MOLECULAR_WEIGHT>
338.265

> <EXACT_MASS>
338.0849114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80842402724759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.214693635666666

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.138417730535721

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1358973498673

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797290261390916

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
69.4454

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ascorbyl glucoside

> <SYNONYMS>
AA-2G; AA2G; Ascorbic acid 2-O-glucoside

> <PRODUCTS>
AnubisMed; Obagi; Sandawha Vitamin C Brightening Essence

$$$$