Mrv0541 02241216022D          

 30 33  0  0  0  0            999 V2000
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   -2.5003   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3567   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7867   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023228

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2

> <INCHI_KEY>
POQICXMTUPVZMX-UHFFFAOYSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.7486104591771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.7890649676666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440214953827674

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890258159877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
101.33210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kaempferol 3-arabinoside

> <CAS>
5041-67-8

$$$$