Mrv0541 02241209122D          

 26 27  0  0  0  0            999 V2000
   -2.2678    2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -1.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027534

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3

> <INCHI_KEY>
XIMYPIWCALSSQZ-UHFFFAOYSA-N

> <FORMULA>
C16H24O10

> <MOLECULAR_WEIGHT>
376.3558

> <EXACT_MASS>
376.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48830967992529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.2868460683333325

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.180810378993005

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.906212625902914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.977596966895142

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
85.65629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1RS,2RS)-Guaiacylglycerol 1-glucoside

$$$$