Mrv2104 03072313562D          

 24 26  0  0  0  0            999 V2000
   19.7775   -6.9255    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   18.3486   -8.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6343   -4.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054   -7.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   -9.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054   -5.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6896   -6.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0631   -7.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3486   -6.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4920   -8.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4920   -7.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0631   -8.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775   -8.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6343   -7.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3486   -6.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2293   -8.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2293   -6.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6343   -5.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9197   -6.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9197   -6.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9770   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9770   -8.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3486   -4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054   -8.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
PHUB001455

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1

> <INCHI_KEY>
KZMACGJDUUWFCH-UHFFFAOYSA-O

> <FORMULA>
C17H15O7

> <MOLECULAR_WEIGHT>
331.299

> <EXACT_MASS>
331.081229243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9287448783298173

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1013052898528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.8293

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.798125916321223

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.988279410536375

> <JCHEM_PKA_STRONGEST_BASIC>
-4.612156909893124

> <JCHEM_POLAR_SURFACE_AREA>
112.52000000000002

> <JCHEM_REFRACTIVITY>
95.05859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$