440936
  -OEChem-04301812563D

 35 36  0     1  0  0  0  0  0999 V2000
    0.7023    0.5715   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -1.3783   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    1.3938    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -1.4451   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -2.8044    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    3.2697    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.7600    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.7823    0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1156    0.6856   -0.1577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9095   -1.5301   -0.2009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7750    1.3214    0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6361   -0.7605    0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6637    2.7520   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.8981   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -0.7475    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.4959   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.1894    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    0.0622   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    0.2154    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.8738    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.7571   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -1.7196   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3440    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.7402    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    2.7893   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.3973    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.8732   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.3422    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -2.6576    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    2.6844   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.0733    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.6126   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -0.0761    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.3740   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.9819   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BJRNKVDFDLYUGJ-RMPHRYRLSA-N/SDF?record_type=3d

> <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

$$$$