Mrv1652305191700162D          

 21 23  0  0  0  0            999 V2000
   -2.1763   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -2.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -2.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -0.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.6567    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 11  1  0  0  0  0
 14  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  2  0  0  0  0
  4 15  1  0  0  0  0
  7 16  2  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01451

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET01451

> <NAME>
Rhein

$$$$