Mrv0541 05061307112D          

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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  2  0  0  0  0
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  9  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027744

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(C=CC(=O)O2)C=C1C1=C(O)C=CC2=C1OC(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H10O6/c19-12-4-1-9-2-5-16(22)24-18(9)17(12)11-7-10-3-6-15(21)23-14(10)8-13(11)20/h1-8,19-20H

> <INCHI_KEY>
GGNRJMYAXINNLX-UHFFFAOYSA-N

> <FORMULA>
C18H10O6

> <MOLECULAR_WEIGHT>
322.2684

> <EXACT_MASS>
322.047738052

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.022327645739765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-6-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.6335681333333327

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9353294557317975

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.981040326270615

> <JCHEM_PKA_STRONGEST_BASIC>
-6.640654590362546

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
86.13719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6-(7-hydroxy-2-oxochromen-8-yl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
7,7'-Dihydroxy-6,8'-bicoumarin

> <CAS>
15575-52-7

$$$$