Mrv2104 03102314332D          

 22 24  0  0  1  0            999 V2000
    1.0717   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
PHUB002694

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

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

> <INCHI_KEY>
XFDQJKDGGOEYPI-UHFFFAOYSA-O

> <FORMULA>
C16H13O6

> <MOLECULAR_WEIGHT>
301.273

> <EXACT_MASS>
301.070664559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8361291897736385

> <JCHEM_AVERAGE_POLARIZABILITY>
30.137943363322023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.082

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.824895431718861

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0123365353908715

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90136353188422

> <JCHEM_POLAR_SURFACE_AREA>
103.29

> <JCHEM_REFRACTIVITY>
88.59539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$