Mrv0541 02241212292D          

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   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025734

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(OC)C=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-17(23-3)18(24-16(12)8-11)10-4-5-13(19)14(20)6-10/h4-8,17-20H,9H2,1-3H3/t17-,18-/m1/s1

> <INCHI_KEY>
GZARPSIXRIMXRD-QZTJIDSGSA-N

> <FORMULA>
C18H20O6

> <MOLECULAR_WEIGHT>
332.3478

> <EXACT_MASS>
332.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.64735663273734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,3R)-3,5,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.7300216310000005

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65947943688748

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207478774847198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.949937542759835

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
87.71549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,3R)-3,5,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5,7-Trimethylepicatechin

$$$$