Mrv2104 06072104282D          

 32 35  0  0  0  0            999 V2000
   -1.8562   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194   -0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975    1.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245    0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  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
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001117

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)

> <INCHI_KEY>
BDCRTIDKZGEVEN-UHFFFAOYNA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0289854796219062

> <JCHEM_AVERAGE_POLARIZABILITY>
42.89437828858187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.8873144950000008

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.579411791292175

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7317143739005494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780633714

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
103.30159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$