Mrv2104 05092309392D          

 32 35  0  0  0  0            999 V2000
    1.7410    2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    2.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    2.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    1.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -3.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -3.7662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4021   -3.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -4.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4022   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -4.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -2.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -5.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -5.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -5.0037    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
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  7  1  0  0  0  0
  9 11  1  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
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
  6 17  1  0  0  0  0
  2 18  1  0  0  0  0
  7 19  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 14 20  1  0  0  0  0
 21 20  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 26 32  1  0  0  0  0
 25 31  1  0  0  0  0
 24 30  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002978

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)[C@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16?,17-,18?,19?,21-/s2

> <INCHI_KEY>
NKRGFKAFZUDVES-DNLILFCWNA-N

> <FORMULA>
C21H18O11

> <MOLECULAR_WEIGHT>
446.364

> <EXACT_MASS>
446.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7815696745750007

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36366737448287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6S)-6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.7588955783333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.577946781163342

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1744160396219687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383394

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
104.92569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$