Mrv2104 05092309492D          

 33 36  0  0  1  0            999 V2000
    1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
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  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
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 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
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 28 30  2  0  0  0  0
 28 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002982

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-13(31-14(15)5-8)7-1-2-12(9(23)3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)

> <INCHI_KEY>
PTHHVPMFZWYYDK-UHFFFAOYSA-N

> <FORMULA>
C21H18O12

> <MOLECULAR_WEIGHT>
462.363

> <EXACT_MASS>
462.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.789526552801756

> <JCHEM_AVERAGE_POLARIZABILITY>
43.237071864038654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.4553302566666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.577192845794993

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.992890581255259

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975281591

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
106.9066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$