Mrv1652304282202142D          

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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 34  1  1  0  0  0
 26 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0053651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C(OC)=C(OC2=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-13-6-10(33-23-20(30)19(29)17(27)15(8-24)35-23)7-14-16(13)18(28)22(32-2)21(34-14)9-3-4-11(25)12(26)5-9/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1

> <INCHI_KEY>
GZQVJMGMSOKJRV-BPAZWDACSA-N

> <FORMULA>
C23H24O12

> <MOLECULAR_WEIGHT>
492.433

> <EXACT_MASS>
492.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.787312236286034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-0.5030471840000007

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.840382547554269

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.558805807617176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586716

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
118.24009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0053651

> <GENERIC_NAME>
2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dimethoxy-4H-1-benzopyran-4-one

$$$$