Mrv1909 02102017472D          

 20 22  0  0  0  0            999 V2000
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 11  1  0  0  0  0
 15  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3  4  1  0  0  0  0
 19 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7  8  1  0  0  0  0
 14 10  2  0  0  0  0
 10 17  1  0  0  0  0
 17 12  2  0  0  0  0
  8  9  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08660

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(O)C2=C1C(=O)C1=C(C(O)=C(O)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H

> <INCHI_KEY>
VBHKTXLEJZIDJF-UHFFFAOYSA-N

> <FORMULA>
C14H8O6

> <MOLECULAR_WEIGHT>
272.2097

> <EXACT_MASS>
272.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.31606512988094954

> <JCHEM_AVERAGE_POLARIZABILITY>
25.080235426514893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,5,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
3.6544447879999997

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.499555303170467

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.407955507129387

> <JCHEM_PKA_STRONGEST_BASIC>
-5.570155036847185

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
69.07460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quinalizarin

> <SYNONYMS>
1,2,5,8-tetrahydroxyanthracene-9,10-dione; 1,4,5,6-tetrahydroxyanthraquinone; Alizarinbordeaux; Alizarine Bordeaux B

$$$$