Mrv0541 02241221232D          

 24 26  0  0  1  0            999 V2000
    5.7380   -2.0856    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
    6.4908   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   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
    4.7959    0.3094    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
    3.6601    0.0428    0.0000 C   0  0  2  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
    2.3637    0.3610    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
    3.5995    0.8656    0.0000 O   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
    1.5837    1.8150    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
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   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
   -0.1547   -0.9900    0.0000 O   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
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11  8  1  6  0  0  0
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 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008008

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(\C)C(=O)OC(C)(C)[C@H]1OC2=C(C1)C1=C(C=C2)C=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1

> <INCHI_KEY>
JRIBPWOXWIRQOQ-GHAIFCDISA-N

> <FORMULA>
C19H20O5

> <MOLECULAR_WEIGHT>
328.3591

> <EXACT_MASS>
328.13107375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83768121309644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9453308416666673

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882342875487516

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
90.1707

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008008

> <GENERIC_NAME>
Zosimin

$$$$