Structure #1
  Mrv0541 02241207062D          

 13 12  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    2.4750    1.4289    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  5  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
    0.0000   -1.4289    0.0000 O   0  5  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
   -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  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  CHG  3   8  -1  10  -1  13  -1
M  END
> <DATABASE_ID>
M2MDB001069

> <DATABASE_NAME>
M2MDB

> <SMILES>
[O-]C(=O)C=CC=C(C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3

> <INCHI_KEY>
SLUDRBHRUDRZJZ-UHFFFAOYSA-K

> <FORMULA>
C7H3O6

> <MOLECULAR_WEIGHT>
183.0951

> <EXACT_MASS>
182.992962828

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.498237448784622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
buta-1,3-diene-1,1,4-tricarboxylate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.07354443033333324

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.825988422929638

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0345959126984225

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
73.5112

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buta-1,3-diene-1,1,4-tricarboxylate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20224

> <GENERIC_NAME>
2-Carboxymuconate

$$$$