Mrv1652309072214222D          

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    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0249724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-29-13-4-8(2-3-10(13)23)19-20(32-21-18(28)16(26)12(25)7-30-21)17(27)15-11(24)5-9(22)6-14(15)31-19/h2-6,12,16,18,21-26,28H,7H2,1H3/t12-,16-,18+,21-/m0/s1

> <INCHI_KEY>
AIDCMCULKOAYOW-FBQDUUAQSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.413989409020516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
0.6313937020000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9340891528221045

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37429035955938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985532894106

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
107.79530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0249724

> <GENERIC_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one

$$$$