DBF
  Mrv0541 02231217062D          

 19 21  0  0  0  0            999 V2000
    1.8556   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    1.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    1.7080    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
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03682

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC2=C1OC1=C2C=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)

> <INCHI_KEY>
HBBGSNOHAGNQRQ-UHFFFAOYSA-N

> <FORMULA>
C14H8O5

> <MOLECULAR_WEIGHT>
256.2103

> <EXACT_MASS>
256.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9970625310930201

> <JCHEM_AVERAGE_POLARIZABILITY>
24.7933701725374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-6,10-dicarboxylic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.466412913

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595915749797386

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9869447673278184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0767872415191357

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
65.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03682

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dibenzofuran-4,6-Dicarboxylic Acid

$$$$