Mrv2104 03172310502D          

 31 32  0  0  1  0            999 V2000
    6.0736    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.4739    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
    0.3572   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590   -1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    0.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588   -0.8249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
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 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002794

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)\C=C(/O)CCC2=CC(OC)=C(O)C=C2)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h4-6,8-13,22,24H,3,7H2,1-2H3,(H,25,26,27)/b8-4+,16-13-

> <INCHI_KEY>
WDPLQXFHWGKYDP-ZUUZESNCSA-N

> <FORMULA>
C21H22O9S

> <MOLECULAR_WEIGHT>
450.46

> <EXACT_MASS>
450.098453462

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0141438653258183

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46541359612338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(1E,4Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
3.407040207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.859806277959747

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.171601209140842

> <JCHEM_PKA_STRONGEST_BASIC>
-4.577413750693083

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
115.15549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1E,4Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$