Mrv2104 03102314372D          

 22 24  0  0  0  0            999 V2000
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
PHUB002695

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1

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

> <INCHI_KEY>
WWYPDVCAOKXSSR-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>
-0.811416322662702

> <JCHEM_AVERAGE_POLARIZABILITY>
30.216997626883558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
3.082

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.829244748392134

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.012970950722837

> <JCHEM_PKA_STRONGEST_BASIC>
-4.911088088125941

> <JCHEM_POLAR_SURFACE_AREA>
103.29

> <JCHEM_REFRACTIVITY>
88.59539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$