5281855
  -OEChem-10051721303D

 28 31  0     0  0  0  0  0  0999 V2000
   -0.9834    2.3204    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -2.3204   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252    2.0000   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -1.9999   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414   -0.5413   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    0.5412   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    3.6989    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -3.6989    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.0912    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.3665    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -1.3664   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    1.0223    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.0223   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    0.8971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.8971   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.5136   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    2.5620    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -2.5620   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -0.3807   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    0.3807   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    2.5006   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -2.5040   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    1.7079   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.7710    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -1.4916   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -0.2586   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08846

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AFSDNFLWKVMVRB-UHFFFAOYSA-N/SDF?record_type=3d

> <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>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

> <FORMULA>
C14H6O8

> <MOLECULAR_WEIGHT>
302.194

> <EXACT_MASS>
302.006267153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.33823800600257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.315922418

> <ALOGPS_LOGS>
-2.57

> <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

$$$$