Mrv2104 06072104302D          

 28 30  0  0  0  0            999 V2000
   -2.5006    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -2.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001559

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(O)C(C(O)C1O)C1=C(O)C=C(O)C=C1\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H22O8/c21-11-5-2-9(3-6-11)1-4-10-7-12(22)8-13(23)14(10)15-16(24)18(26)20(28)19(27)17(15)25/h1-8,15-28H/b4-1+

> <INCHI_KEY>
YRYYDGVODITVQQ-DAFODLJHNA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04415873848827506

> <JCHEM_AVERAGE_POLARIZABILITY>
39.50713626227927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{2,4-dihydroxy-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl}cyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.04944236866666728

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.166860178307948

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.568906325200556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.390361798276411

> <JCHEM_POLAR_SURFACE_AREA>
161.84

> <JCHEM_REFRACTIVITY>
100.58679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{2,4-dihydroxy-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl}cyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

$$$$