Mrv0541 02241208222D          

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    1.7781   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3288    0.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    1.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9762   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032125

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1OS(O)(=O)=O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O14S/c1-32-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)19(20(16)33-14)35-22-21(36-37(29,30)31)18(28)17(27)15(8-23)34-22/h2-7,15,17-18,21-24,26-28H,8H2,1H3,(H,29,30,31)

> <INCHI_KEY>
ICXGFKZMXFCHLZ-UHFFFAOYSA-N

> <FORMULA>
C22H22O14S

> <MOLECULAR_WEIGHT>
542.467

> <EXACT_MASS>
542.073026102

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.37313428853369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-1.7152660315968835

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.020945314290818

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3215007476664082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810940272950566

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999995

> <JCHEM_REFRACTIVITY>
121.51329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-Methylisoscutellarein 8-(2''-sulfoglucoside)

> <CAS>
136516-95-5

$$$$