Mrv2104 04202210182D          

 22 24  0  0  1  0            999 V2000
    9.2184   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314   -2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466   -3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6473   -3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3626   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0728   -3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3570   -2.6120    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   12.7847   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987   -3.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2101   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2056   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836   -1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7753   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167   -1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4757   -0.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7934   -4.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9268   -3.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332   -4.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332   -5.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2196   -3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051   -2.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 21  1  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  6  2  0  0  0  0
 12 15  1  0  0  0  0
  3  2  2  0  0  0  0
 13 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  2 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  7  9  1  0  0  0  0
  1 19  1  0  0  0  0
  9 10  2  0  0  0  0
  3  4  1  0  0  0  0
 10 11  1  0  0  0  0
 19  4  2  0  0  0  0
 11 12  2  0  0  0  0
  4  5  1  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
PHUB001418

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1

> <INCHI_KEY>
JKHRCGUTYDNCLE-UHFFFAOYSA-O

> <FORMULA>
C15H11O7

> <MOLECULAR_WEIGHT>
303.245

> <EXACT_MASS>
303.049929114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999986547670816

> <JCHEM_AVERAGE_POLARIZABILITY>
29.02372974263152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.7659

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.774949095281722

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.982811040304167

> <JCHEM_PKA_STRONGEST_BASIC>
-5.8714417625155875

> <JCHEM_POLAR_SURFACE_AREA>
134.52

> <JCHEM_REFRACTIVITY>
86.094

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$