Mrv2104 12202310052D          

 21 23  0  0  0  0            999 V2000
   -0.1689   -0.4220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8801   -0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5981   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -2.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000261

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/s2

> <INCHI_KEY>
PFTAWBLQPZVEMU-UYWMCZCJNA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.271

> <EXACT_MASS>
290.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005168006882256504

> <JCHEM_AVERAGE_POLARIZABILITY>
28.410014388113645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.795107015333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.624022697297178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2897193322428566

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.99969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
α catechin

> <JCHEM_VEBER_RULE>
0

$$$$