Mrv0541 08141218152D          

 14 13  0  0  0  0            999 V2000
    0.8250    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    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
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
M  CHG  2   9  -1  11  -1
M  END
> <DATABASE_ID>
M2MDB001619

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+

> <INCHI_KEY>
BRYKYSQCLNCYQW-DUXPYHPUSA-L

> <FORMULA>
C7H6O6

> <MOLECULAR_WEIGHT>
186.1189

> <EXACT_MASS>
186.016437924

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.546301083713221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(methoxycarbonyl)pent-2-enedioate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.1418095526666667

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9323490324113575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.006949353425347

> <JCHEM_PKA_STRONGEST_BASIC>
-6.913625151213809

> <JCHEM_POLAR_SURFACE_AREA>
106.55999999999999

> <JCHEM_REFRACTIVITY>
61.6738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(methoxycarbonyl)pent-2-enedioate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21211

> <GENERIC_NAME>
E-3-Carboxy-2-pentenedioate 6-methyl ester

$$$$