Mrv0541 02241212592D          

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   -2.3295   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9006   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5284   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6718   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023810

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3

> <INCHI_KEY>
RIGYMJVFEJNCKD-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72772163210635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.549137755666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.934576198268655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212255714352706

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.52349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artemetin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artemetin

> <CAS>
479-90-3

> <SYNONYMS>
Artemitin

$$$$