Mrv0541 02241208542D          

 32 35  0  0  0  0            999 V2000
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    1.6985   -5.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -5.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -4.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -5.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -5.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -5.3428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5567   -5.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -4.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -4.5178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5567   -4.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -4.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -3.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -2.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -3.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -2.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -2.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6984   -1.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9840   -2.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9840   -2.8680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  4  5  1  0  0  0  0
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 27  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 21 26  1  0  0  0  0
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 25 26  1  0  0  0  0
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 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033132

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1OC([C@H](O)[C@@H](O)[C@H]1O)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2/t13-,14-,16+,17+,18-,19-,21?/m1/s1

> <INCHI_KEY>
XWDHVYPMZCGHNM-SIYXLXDSSA-N

> <FORMULA>
C21H24O11

> <MOLECULAR_WEIGHT>
452.4087

> <EXACT_MASS>
452.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.269566355430335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.9622138896666665

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47187485897998

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.886283320556059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2923341574081633

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
107.11799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epicatechin 8-C-galactoside

$$$$