Mrv2104 12212309362D          

 22 24  0  0  1  0            999 V2000
   20.3018   -7.1605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5907   -6.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3397   -7.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8727   -7.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5838   -8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0129   -8.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8694   -7.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1583   -6.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1583   -8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1617   -9.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7256   -6.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0198   -6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0198   -5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7309   -7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7378   -5.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4489   -6.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4522   -5.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7137   -4.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1634   -5.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4156   -4.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  6  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  1  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
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002215

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1

> <INCHI_KEY>
NJHJXXLBWQXMRO-XJKSGUPXSA-N

> <FORMULA>
C16H16O6

> <MOLECULAR_WEIGHT>
304.298

> <EXACT_MASS>
304.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006690675173249592

> <JCHEM_AVERAGE_POLARIZABILITY>
30.62394172675843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.941001071333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.980026167284306

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307243628972145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2899991857638278

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
78.482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
catechin-3'-methyl ether

> <JCHEM_VEBER_RULE>
0

$$$$