Mrv0541 02241217262D          

  9  8  0  0  0  0            999 V2000
    0.6813   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    0.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009250

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3

> <INCHI_KEY>
BEPAFCGSDWSTEL-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.297508130652332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethyl propanedioate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.03932915633333348

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.903220465062297

> <JCHEM_PKA_STRONGEST_BASIC>
-6.837983232143926

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
28.526000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl malonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanedioic acid, Dimethyl ester

> <CAS>
108-59-8

> <SYNONYMS>
1,3-dimethyl propanedioate; Dimethyl malonate; dimethyl malonate

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