Theogallin
  Mrv2104 06072104212D          

 24 25  0  0  1  0            999 V2000
   16.9233  -11.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7675   -9.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4889  -11.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0689  -11.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7864   -8.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2225   -8.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815  -11.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3256  -14.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1854  -14.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7542  -14.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4989   -9.5029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2115  -10.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4917  -11.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2161   -9.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7806  -10.7370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7831   -9.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5026   -8.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7658  -11.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7625  -12.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0445  -12.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4767  -12.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453  -13.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4732  -13.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7576  -14.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 18  1  0  0  0  0
 11  2  1  6  0  0  0
 13  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000314

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1

> <INCHI_KEY>
LDPLFHGGZNSKDS-FTBFGRRBSA-N

> <FORMULA>
C14H16O10

> <MOLECULAR_WEIGHT>
344.272

> <EXACT_MASS>
344.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.072756097006089

> <JCHEM_AVERAGE_POLARIZABILITY>
30.801878736346907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.1106859490000003

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.105111983412971

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7240170878840297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231824173783632

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
75.4699

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theogallin

> <JCHEM_VEBER_RULE>
0

$$$$