Mrv2104 04172308302D          

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    0.7656    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -3.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -4.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -4.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -5.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -4.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9045   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8446   -1.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8880    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4101    3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3962    5.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  3 14  1  0  0  0  0
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  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002885

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=C2C(C3OC(=O)C(=C)C3C(C1)OC(=O)CC1=CC=C(O)C=C1)C(COC(=O)C(O)=O)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30)

> <INCHI_KEY>
AUULYUITRYGGJX-UHFFFAOYNA-N

> <FORMULA>
C25H22O10

> <MOLECULAR_WEIGHT>
482.441

> <EXACT_MASS>
482.121296908

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003163004956049

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95229884032958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[(carboxycarbonyl)oxy]methyl}-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_LOGP>
2.5882116773333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.496423160370744

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1851375928466417

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958556506857308

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
118.66579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(carboxycarbonyl)oxy]methyl}-6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$