Mrv0541 02241219562D          

 26 28  0  0  0  0            999 V2000
    1.0718   -0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015547

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCOC1=C2OC(=O)C=CC2=C(OCC=C(C)C)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3

> <INCHI_KEY>
HJMDOAWWVCOEDW-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.783120052300646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-bis[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.3496326640000005

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0825226474508978

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
101.55250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-bis[(3-methylbut-2-en-1-yl)oxy]furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015547

> <GENERIC_NAME>
Cnidicin

$$$$