VII
  Mrv0541 02241214162D          

 23 25  0  0  0  0            999 V2000
   -0.8441    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -2.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -2.2577    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08702

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(OC(=C1C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)

> <INCHI_KEY>
QPKYPOMZPFDBEZ-UHFFFAOYSA-N

> <FORMULA>
C18H12O5

> <MOLECULAR_WEIGHT>
308.2849

> <EXACT_MASS>
308.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9710835382779206

> <JCHEM_AVERAGE_POLARIZABILITY>
31.37338578816203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylfuran-3,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.5631101236666662

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.738125302669018

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.360134888908557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1851265772271153

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
83.11120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID

$$$$