358832
  Mrv2104 05092312572D          

 28 30  0  0  0  0            999 V2000
    5.4787   -0.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -0.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    2.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9392   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6488   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681   -0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002988

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3

> <INCHI_KEY>
DOFJNFPSMUCECH-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.301797908418472e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.703035460893865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.525463448666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.464365802498158

> <JCHEM_PKA_STRONGEST_BASIC>
-4.21790200561423

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
101.26809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
demethylnobiletin

> <JCHEM_VEBER_RULE>
0

$$$$