Mrv2104 02152314442D          

 21 23  0  0  0  0            999 V2000
   -3.2142    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    2.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    0.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    2.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 11 12  2  0  0  0  0
 11 16  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
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  2 21  1  0  0  0  0
  4 20  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002598

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H

> <INCHI_KEY>
IOYHCQBYQJQBSK-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.239

> <EXACT_MASS>
286.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8400572493841642

> <JCHEM_AVERAGE_POLARIZABILITY>
27.484495451850595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.773307068

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.03811602875302

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.544300500099932

> <JCHEM_PKA_STRONGEST_BASIC>
-5.345712117805731

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
73.6638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercitin

> <JCHEM_VEBER_RULE>
0

$$$$