5004
  -OEChem-02102012473D

 28 30  0     0  0  0  0  0  0999 V2000
    0.2960    2.4507   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -2.8220   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    2.1109    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    2.9641   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -2.4747    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.3407    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.2917   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    0.7180   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -0.6588   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -1.0851   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.2435   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.6106   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.7768    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    1.6096    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -1.1439    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -1.9766   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -0.1152    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -1.4890    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    1.1219    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.2520    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -3.0525   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -2.1872    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    1.7996    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.6213    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.6418    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    3.3932   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -3.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    1.3134    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08660

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$