Mrv0541 02241217282D          

 29 31  0  0  0  0            999 V2000
    1.4023   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    2.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -2.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -3.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -3.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -4.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -2.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    3.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    4.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -1.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000683

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

> <INCHI_KEY>
MRIAQLRQZPPODS-UHFFFAOYSA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.3946

> <EXACT_MASS>
402.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.794221040798135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.021357504666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.127322121782655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.144891533145286

> <JCHEM_POLAR_SURFACE_AREA>
81.68

> <JCHEM_REFRACTIVITY>
105.75039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nobiletin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000683

> <GENERIC_NAME>
Nobiletin

$$$$