Mrv0541 05061308202D          

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   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029171

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C=CC(C(=O)\C=C\C2=CC(O)=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-10-19-22(27)14-11-20(25(19)30)21(26)12-8-18-9-13-23(28)24(29)15-18/h5,7-9,11-15,27-30H,4,6,10H2,1-3H3/b12-8+,17-7+

> <INCHI_KEY>
WWJVSOYKRSDSDN-PIRRJUBYSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15107629248081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
6.714345296666667

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.665963047214237

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5717016166393725

> <JCHEM_PKA_STRONGEST_BASIC>
-5.970307112511439

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
122.84599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3'-Geranyl-2',3,4,4'-tetrahydroxychalcone

$$$$