Mrv0541 05061305332D          

 31 33  0  0  0  0            999 V2000
    0.3230   -1.7612    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
    2.3064   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.6956    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
    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
    1.5837    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
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    5.7380   -2.0856    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
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    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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    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  2  0  0  0  0
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 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024869

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=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/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-

> <INCHI_KEY>
RVGGCRQPGKFZDS-PVRNWPCDSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.459

> <EXACT_MASS>
426.167853186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.268119398244224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.239271929333334

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901387533458658

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
115.20799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Archangelicin

> <CAS>
2607-56-9

$$$$