Mrv2104 04202210252D          

 23 25  0  0  0  0            999 V2000
    7.0669   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -5.2943    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3525   -5.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103   -5.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -5.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103   -6.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536   -4.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -3.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -7.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -5.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16  8  1  0  0  0  0
  7  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
  9 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
PHUB001419

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1

> <INCHI_KEY>
AFOLOMGWVXKIQL-UHFFFAOYSA-O

> <FORMULA>
C16H13O7

> <MOLECULAR_WEIGHT>
317.272

> <EXACT_MASS>
317.065579179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8453620441738301

> <JCHEM_AVERAGE_POLARIZABILITY>
31.090751031128157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.797599999999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.81370496777668

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.993087935324707

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912946742864687

> <JCHEM_POLAR_SURFACE_AREA>
123.52000000000002

> <JCHEM_REFRACTIVITY>
90.57629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$