Mrv0541 07151321182D          

 22 25  0  0  0  0            999 V2000
   -3.6536    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -0.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  1  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 16 12  1  0  0  0  0
  9 12  1  0  0  0  0
  9  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  0  0  0  0
  8  7  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08846

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

> <INCHI_KEY>
InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.33930428362754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
302.006267168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H6O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.315922418

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
302.1926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.223512033465745

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.538315807620176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.79589214812241

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
70.60760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ellagic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08846

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ellagic Acid

$$$$