Mrv1652305062021452D          

 18 19  0  0  1  0            999 V2000
    3.5220    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  6  0  0  0
 11  4  1  1  0  0  0
  4 13  1  0  0  0  0
  9  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109749

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1

> <INCHI_KEY>
NEZJDVYDSZTRFS-RMPHRYRLSA-N

> <FORMULA>
C12H16O6

> <MOLECULAR_WEIGHT>
256.254

> <EXACT_MASS>
256.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.99319773782993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5983875990000002

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091454684598

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200141777338832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686484

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
60.18330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl β-D-glucoside

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109749

> <GENERIC_NAME>
Phenyl beta-D-glucopyranoside

$$$$