Mrv2104 06072104302D          

 29 31  0  0  0  0            999 V2000
   -1.8998   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    3.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    4.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    5.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    4.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    5.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    5.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    5.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 14 10  2  0  0  0  0
 10 15  1  0  0  0  0
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  2 17  1  0  0  0  0
 23 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001505

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-

> <INCHI_KEY>
CDEBVTGYVFHDMA-UPHRSURJNA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.371

> <EXACT_MASS>
404.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0072422316183147

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2947166565733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.4545973309999995

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.15697770036344

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2601843077403645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833194

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
99.46729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$