Mrv1572004221604332D          

 22 25  0  0  0  0            999 V2000
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764    0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011106

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1OC(=O)C2=C1C=CC(=C2)C1=CC2=C(C=C1)C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-6H

> <INCHI_KEY>
WKDNYTOXBCRNPV-UHFFFAOYSA-N

> <FORMULA>
C16H6O6

> <MOLECULAR_WEIGHT>
294.218

> <EXACT_MASS>
294.016437913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
27.165925052522987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)-1,3-dihydro-2-benzofuran-1,3-dione

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.5191468306666662

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.589402380453822

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
73.80819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
[5,5'-Biisobenzofuran]-1,1',3,3'-tetrone

> <CAS>
2420-87-3

> <SYNONYMS>
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone; 5-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)-1,3-dihydro-2-benzofuran-1,3-dione

$$$$