OAL
  Mrv0541 02231216382D          

 22 24  0  0  0  0            999 V2000
    2.6931   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03037

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=C(O)C2=C(C=C1)C(=O)C1=C(C(O)=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)

> <INCHI_KEY>
IKFRFGXQHSBCQM-UHFFFAOYSA-N

> <FORMULA>
C16H10O6

> <MOLECULAR_WEIGHT>
298.247

> <EXACT_MASS>
298.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1889471795036946

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37520450328352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
3.2493237206666663

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.809635865610428

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9524409795102855

> <JCHEM_PKA_STRONGEST_BASIC>
-5.646822193853204

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
76.42039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03037

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxidized Acetyl Dithranol

$$$$