Mrv0541 05061305222D          

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    0.7220   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
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 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024599

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-12,22-23H,1-6H3

> <INCHI_KEY>
QMDNUCYGVSWWRO-UHFFFAOYSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.459

> <EXACT_MASS>
426.167853186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20910883929679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{9-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.934893494

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900425948252565

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
115.05779999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{9-[(3-methylbut-2-enoyl)oxy]-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Edulisin II

> <CAS>
96608-83-2

$$$$