5488186
  -OEChem-06181918533D

 25 27  0     0  0  0  0  0  0999 V2000
   -0.7062    1.8954   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   -0.5942    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.9831    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.1652    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -0.5912    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.5445    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.6113   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.7014   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.7918   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.6725    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.6096   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    1.9249   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.8494   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -1.7936   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -0.5935   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -0.2843   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -2.7593   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -2.6806    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    1.5416   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    1.8423   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -2.7437   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -2.4387    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475   -1.5145    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    0.7792    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15464

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H

> <INCHI_KEY>
RIUPLDUFZCXCHM-UHFFFAOYSA-N

> <FORMULA>
C13H8O4

> <MOLECULAR_WEIGHT>
228.2002

> <EXACT_MASS>
228.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.258403045305855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8-dihydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.318196798

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9637712310585735

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.213762400702427

> <JCHEM_PKA_STRONGEST_BASIC>
-7.061837521358001

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
60.90090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
urolithin A

> <JCHEM_VEBER_RULE>
0

$$$$