Mrv0541 05061310442D          

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   -1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB002557

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3

> <INCHI_KEY>
PKRPFNXROFUNDE-UHFFFAOYSA-N

> <FORMULA>
C17H18O7

> <MOLECULAR_WEIGHT>
334.3206

> <EXACT_MASS>
334.10525293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.459232211647205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.0038552236666662

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.118688119827624

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.19627057849008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0684004092332366

> <JCHEM_POLAR_SURFACE_AREA>
98.36000000000001

> <JCHEM_REFRACTIVITY>
84.6279

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002557

> <GENERIC_NAME>
(R)-Byakangelicin

$$$$