Mrv2104 04052309432D          

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   -3.0801    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3176   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -2.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1413   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2847   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7137   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002861

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC(O)=C1)C1OC2=CC(C=CC3=CC=C(O)C=C3)=CC(O)=C2C1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C29H24O7/c1-35-24-13-19(12-23(33)15-24)29-27(18-10-21(31)14-22(32)11-18)28-25(34)8-17(9-26(28)36-29)3-2-16-4-6-20(30)7-5-16/h2-15,27,29-34H,1H3

> <INCHI_KEY>
BLLYIIGCMMXIEN-UHFFFAOYNA-N

> <FORMULA>
C29H24O7

> <MOLECULAR_WEIGHT>
484.504

> <EXACT_MASS>
484.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.362194992109997e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
52.03884435542729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <JCHEM_LOGP>
5.802823204333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.957903771708475

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.521444068961518

> <JCHEM_PKA_STRONGEST_BASIC>
-4.569253825942067

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
136.50270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$