Mrv2104 12212309172D          

 22 24  0  0  1  0            999 V2000
   18.8015   -7.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5160   -6.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8015   -8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5160   -8.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2303   -8.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2303   -7.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0871   -6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0871   -8.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3726   -8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3726   -7.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9448   -8.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0871   -9.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6582   -6.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9448   -6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9448   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6593   -7.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6593   -5.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3738   -6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3738   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6593   -4.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0883   -5.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0883   -7.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  6  0  0  0
  6 14  1  1  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 18 22  1  0  0  0  0
  1  3  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002189

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1

> <INCHI_KEY>
XMOCLSLCDHWDHP-DOMZBBRYSA-N

> <FORMULA>
C15H14O7

> <MOLECULAR_WEIGHT>
306.27

> <EXACT_MASS>
306.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022327043431457937

> <JCHEM_AVERAGE_POLARIZABILITY>
29.356653471645984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_LOGP>
1.4915416936666661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.513028720443094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.728532640650023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.294998430960741

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
75.98060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(-)-gallocatechin

> <JCHEM_VEBER_RULE>
0

$$$$