Structure #1
  Mrv0541 02241206562D          

 11 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  4  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003448

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
SOXXPQLIZIPMIZ-UHFFFAOYSA-N

> <FORMULA>
C6H6O5

> <MOLECULAR_WEIGHT>
158.1088

> <EXACT_MASS>
158.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.31444158426836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxohex-2-enedioic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.1809396373333333

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8529090789504434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7117673431117693

> <JCHEM_PKA_STRONGEST_BASIC>
-7.230072909210429

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
34.502199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxohex-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23058

> <GENERIC_NAME>
4-Oxohex-2-enedioate

$$$$