Mrv2104 05092313462D          

 25 27  0  0  0  0            999 V2000
   -0.6473    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    1.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    0.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    1.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  7  1  0  0  0  0
  9 11  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
 15 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 20  1  0  0  0  0
 15 17  1  0  0  0  0
  7 19  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000883

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3

> <INCHI_KEY>
KLAOKWJLUQKWIF-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10873528561592356

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0044890560893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

> <JCHEM_LOGP>
2.5372406583333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.558498481686424

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9264359186126425

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4000051265448645

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
eupatorin

> <JCHEM_VEBER_RULE>
0

$$$$