Mrv0541 05061309122D          

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   -0.9966   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030230

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C(=O)C(=COC2=CC(O)=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-10,22-23H,1-3H3

> <INCHI_KEY>
SLQRKKBBWHNDFD-UHFFFAOYSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.364

> <EXACT_MASS>
366.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32281335754757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-5-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.473389847666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.107946630701925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.542588044948338

> <JCHEM_PKA_STRONGEST_BASIC>
-4.557840180118571

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
100.55859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycyrrhizaisoflavone B

> <CAS>
197304-07-7

$$$$