Mrv0541 02241212182D          

 25 26  0  0  0  0            999 V2000
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   -4.6627   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3386   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0530   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7675    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023855

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(\C=C\C(=O)C2=C(OC)C=C(OC)C=C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+

> <INCHI_KEY>
IAUDUEQNUVKNBT-SOFGYWHQSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.3585

> <EXACT_MASS>
344.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24085053798916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.6060749246666663

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.619833934151988

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.189281764302196

> <JCHEM_PKA_STRONGEST_BASIC>
-4.257566081638548

> <JCHEM_POLAR_SURFACE_AREA>
74.22

> <JCHEM_REFRACTIVITY>
94.71069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerasidin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cerasidin

> <CAS>
64200-22-2

$$$$