158637
  -OEChem-06211812583D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.9952   -0.8073   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    1.9217    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -0.6725    1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    0.6931    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    2.8388   -0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -3.4348   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.3889   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    1.1422    0.2572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1613   -0.3368    0.1366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7162    1.5109   -0.7660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9100   -1.2255    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5380    0.5363   -0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2480   -2.6879   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.4245    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.8441   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.4220    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -1.1180   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.1482    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.1218    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    1.3880    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -0.4965   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    1.4997   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -1.1791    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.7688   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -2.8118   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -3.0996    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    1.7707    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407   -0.2010    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    2.8455    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -3.0868   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -1.6407   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    2.4125    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.1104   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    1.9330    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    0.4123    0.1359 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>
DB14109

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BJRNKVDFDLYUGJ-ZIQFBCGOSA-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-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

$$$$