Mrv2104 09152311572D          

 34 37  0  0  1  0            999 V2000
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   -0.7147    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4287    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1435    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4291    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002985

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)

> <INCHI_KEY>
VATVKLJSQQBZTF-UHFFFAOYSA-N

> <FORMULA>
C22H20O12

> <MOLECULAR_WEIGHT>
476.39

> <EXACT_MASS>
476.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7816304664962441

> <JCHEM_AVERAGE_POLARIZABILITY>
45.106553850750686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.6012243126666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.577866072032525

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.038990174651047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279779512547

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
111.38889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$