Mrv2104 03282421282D          

 22 24  0  0  0  0            999 V2000
   13.2300  -11.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5122  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9478  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5122   -9.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9478   -9.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7945  -11.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300   -9.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6655  -11.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7945   -9.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1011  -11.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300  -11.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766   -9.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1011  -11.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6655  -11.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832  -12.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7945  -11.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187  -10.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3590   -9.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187  -12.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5365  -11.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 13  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  6  2  0  0  0  0
 18  6  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 12  1  0  0  0  0
 15 12  2  0  0  0  0
 20 14  1  0  0  0  0
 17 15  1  0  0  0  0
 21 15  1  0  0  0  0
 17 16  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003035

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3

> <INCHI_KEY>
FPIOBTBNRZPWJW-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.266

> <EXACT_MASS>
300.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8114327459443418

> <JCHEM_AVERAGE_POLARIZABILITY>
29.6145017447436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.9192011239999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.113371588850987

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.54659919653317

> <JCHEM_PKA_STRONGEST_BASIC>
-4.765626247355578

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
78.14610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pratensein

> <JCHEM_VEBER_RULE>
0

$$$$