Mrv2104 06072104232D          

 21 23  0  0  0  0            999 V2000
    1.0988   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    0.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    2.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -2.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    0.2205    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 13  1  0  0  0  0
  1 21  1  0  0  0  0
 18  5  2  0  0  0  0
  8 19  2  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
PHUB000483

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1

> <INCHI_KEY>
VEVZSMAEJFVWIL-UHFFFAOYSA-O

> <FORMULA>
C15H11O6

> <MOLECULAR_WEIGHT>
287.246

> <EXACT_MASS>
287.055014494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9017402770158571

> <JCHEM_AVERAGE_POLARIZABILITY>
28.100296783256358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
3.050299999999999

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.813753123371908

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.009911357059808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.871469355134586

> <JCHEM_POLAR_SURFACE_AREA>
114.29

> <JCHEM_REFRACTIVITY>
84.1131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$