Mrv1718006211812582D          

 19 20  0  0  0  0            999 V2000
   -0.3511    0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0639    1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -0.0033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3648    1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0639   -0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3648   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -0.0033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5031    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6  9  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14109

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
BJRNKVDFDLYUGJ-ZIQFBCGOSA-N

> <FORMULA>
C12H16O7

> <MOLECULAR_WEIGHT>
272.253

> <EXACT_MASS>
272.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.66839860473643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-0.9019529206666663

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201773728176159

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.820455894002922

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923436865826

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
62.1642

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-arbutin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14109

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
alpha-Arbutin

> <SYNONYMS>
Alpha Arbutin; alpha-D-Glucopyranoside, 4-hydroxyphenyl; α-Arbutin

> <PRODUCTS>
Dark spot corrector; Derma Pella Intimate Brightening; I-max Lightening 5

$$$$