Mrv0541 02241219042D          

 33 34  0  0  0  0            999 V2000
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   -3.2127   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3599   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9269    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2141    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3599    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3599   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015953

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)C1=C(OC2=C(OC)C(=O)C(CC=C(C)C)=C(CC=C(C)C)C2=O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3

> <INCHI_KEY>
AATISISCRVORPT-UHFFFAOYSA-N

> <FORMULA>
C25H28O8

> <MOLECULAR_WEIGHT>
456.485

> <EXACT_MASS>
456.178417872

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.8874696618758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxy}benzoate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
5.171216862

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.997408876073463

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.14714764552412

> <JCHEM_PKA_STRONGEST_BASIC>
-4.160685433745578

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
127.07919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015953

> <GENERIC_NAME>
Atrovirinone

$$$$