Mrv0541 02271201302D          

 22 24  0  0  0  0            999 V2000
   -1.7859   -2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0723   -1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041545

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1

> <INCHI_KEY>
ZHDMPVIDHWJGTN-CZUORRHYSA-N

> <FORMULA>
C16H16O6

> <MOLECULAR_WEIGHT>
304.2946

> <EXACT_MASS>
304.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.429767780053925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.941001071333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.904755680051103

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.273445507560783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.290208980895425

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
78.482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-Methylepicatechin

$$$$