Mrv2104 06072104272D          

 32 35  0  0  0  0            999 V2000
   -0.1780    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000858

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1OC(OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C21H20O11/c1-7-16(25)19(28)20(29)21(30-7)32-14-6-13-15(18(27)17(14)26)11(24)5-12(31-13)8-2-3-9(22)10(23)4-8/h2-7,16,19-23,25-29H,1H3

> <INCHI_KEY>
WBSLGYBCKVSSQR-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>
-0.25347577134903604

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19327161244935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.8784003636666672

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.732643862339764

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.514926693080516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200378949558

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
107.47640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$