Structure #1
  Mrv0541 02241212292D          

 30 33  0  0  0  0            999 V2000
   -2.5929    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    1.6537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4495    0.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2650    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    3.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    2.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    2.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0843    1.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2593    1.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8468    2.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 18  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025809

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1CO[C@@H](OC2=CC3=C(C[C@H](O)[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1

> <INCHI_KEY>
UQKKDJWFQBNZBJ-MLYGIHNMSA-N

> <FORMULA>
C20H22O10

> <MOLECULAR_WEIGHT>
422.3827

> <EXACT_MASS>
422.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11590728480705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.1573738639999997

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.704018454785794

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.0411368106256

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2921294530506104

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
100.18159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-catechin 7-O-β-D-xyloside

> <JCHEM_VEBER_RULE>
0

> <NAME>
Catechin 7-xyloside

$$$$