Mrv1533005141512452D          

 15 14  0  0  0  0            999 V2000
   -6.1607   -0.5357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4462   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -0.5357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4462    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    0.7017    0.0000 O   0  0  0  0  0  0  0  0  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
  7 14  2  0  0  0  0
  3 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2 12  2  0  0  0  0
M  CHG  2   1  -1  11  -1
M  END
> <DATABASE_ID>
M2MDB000599

> <DATABASE_NAME>
M2MDB

> <SMILES>
O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1+,7-3-

> <INCHI_KEY>
RFENOVFRMPRRJI-YDCWOTKKSA-L

> <FORMULA>
C9H8O6

> <MOLECULAR_WEIGHT>
212.158

> <EXACT_MASS>
212.033185137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.10419130602064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.12213193033333311

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.183327830152915

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2502389629001076

> <JCHEM_PKA_STRONGEST_BASIC>
-5.407026912458795

> <JCHEM_POLAR_SURFACE_AREA>
117.55999999999999

> <JCHEM_REFRACTIVITY>
73.0116

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04081

> <GENERIC_NAME>
2-Hydroxy-6-ketononadienedicarboxylate

$$$$