Mrv1718004301812562D          

 19 20  0  0  0  0            999 V2000
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  1  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  6  0  0  0
  1  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  1  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11217

> <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-RMPHRYRLSA-N

> <FORMULA>
C12H16O7

> <MOLECULAR_WEIGHT>
272.2512

> <EXACT_MASS>
272.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.87568345161489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-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>
62.164199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-arbutin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11217

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Arbutin

> <SYNONYMS>
4-Hydroxyphenyl-beta-D-glucopyranoside; beta-Arbutin; hydroquinone O-β-D-glucopyranoside; Hydroquinone-O-beta-D-glucopyranoside; p-hydroxyphenyl β-D-glucopyranoside; p-hydroxyphenyl β-D-glucoside

> <PRODUCTS>
AHC Phyto Complex Gel Ampoule; AHC Premium Intense Contour Balm; AHC Vital Complex C-15 Ampoule; Abalone Crystaldouble EX Ampoule; Absolute Total BB SPF37 PA 3Plus; Cathycat Chewy CREAM FOUNDATION SPF23 PA WHITENING ANTI WRINKLE 21; Cathycat Chewy CREAM FOUNDATION SPF23 PA WHITENING ANTI WRINKLE 23; Cellbn Damage Anti-aging Eye Reviver; Cellbn Damage Deep Moisture; Cellbn Damage Multi Action Toner; Cellbn Damage Overnight Recovery; Cellbn Damage Precious Serum; Cellbn Sp High Multi Serum; Cellbn Sp Lifting Concentrateampoul; Cellbn Sp Lifting Concentrateampoule; Cellxv Real Kelp Facial Mask; Conju Princess BB; Cream; D-one By Tamdoan Bb Light; D-one By Tamdoan Bb Medium; D-one By Tamdoan Sunscreen 50; DRH Whitening G2; Derma Blemish Balm blemish balm; Dr G Whitening FORTIFIER by EGF; Dr G Whitening REFORMER by EGF; Dr Young 2p Brightening UV Sun Block SPF50 PA; Elcure C White Serum; First C Superfull; Hydro H; IASO White Science EX; IASO White Science EX Emulsion; ICEKING Freckle Removing Whitening Facial Cleanser; ICEKING Freckle Removing Whitening Masque; ICEKING Whitening Freckle Removing Essence; Isaknox White Symphony Brightening Emulsion; Liquid; Lizk Serum; OHUI Sun Science Sun Block EX plus Beige; OHUI White Extreme Illuminating Pact No.10; Obagi; Obagi Nu-Derm Clear Fx; Propolis 20 BB Cream; Recovery Balm; Reoganic EX Whitening Pore Care Deodorant; Return 10 Recovery Balm; Skin-ion; Skin79 Snail Nutrition Bbcream; Sooryehan Pure Whitening; Sooryehan Pure-Whitening Essential Starter; Super First C Serum Pure Vitamin C 13 Percent; Super Plus Beblesh Balm Triple Functions SPF50 Plus PA 3Plus (40g); SuperPlus Beblesh Balm Gold SPF25 PA 2Plus; SuperPlus Beblesh Balm SPF25 PA 2Plus; SuperPlus Beblesh Balm Triple Functions SPF25 PA 2Plus; Suyan Chungsoo; Suyan Chungsyu; Suyan Jeongbaek; The Oriental Gold BB SPF25 PA 2Plus; The Prestige BB SPF25 PA 2Plus; Tosowoong Mens Booster Repair Skin; Vitabrid C12 FACE Pow der 3g; Wonder Intensive BBCream 21 (Light)

> <INTERNATIONAL_BRANDS>
Ursin; Uvasol

$$$$