58338795
  -OEChem-10051723553D

 31 33  0     1  0  0  0  0  0999 V2000
   -1.6993    2.8149    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    2.3292   -0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -2.7462    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    2.1634   -1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.1987   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -1.9916   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    0.7858    1.2335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6117   -0.7351    1.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6409    1.2390    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -1.5702    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    1.5495    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.3534   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -1.1779    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.9743    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.3279   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    1.0170    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.8708   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -1.7791    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    0.0650   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -1.2582   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -0.8261   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    1.0678    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.0095    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -2.2059   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    1.5818    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -2.8184    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.4639   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -1.8865   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    3.2037    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315    2.6845   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -0.0957   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01451

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC2C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,8,12,16-17H,(H,20,21)

> <INCHI_KEY>
HHQNGUQUHZYDEP-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.239

> <EXACT_MASS>
286.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.062126314647834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-9,10-dioxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.0349316353333335

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.384754601170133

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.465498686382897

> <JCHEM_PKA_STRONGEST_BASIC>
-5.633632252004326

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
73.7676

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$