Mrv0541 02231218142D          

  8  7  0  0  0  0            999 V2000
    3.0788    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05869

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

> <INCHI_KEY>
XXRCUYVCPSWGCC-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2510036527562895e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
11.391227969255022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-oxopropanoate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8019092973333335

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.902741432171045

> <JCHEM_PKA_STRONGEST_BASIC>
-7.733586933688887

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
27.507399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05869

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ethyl pyruvate

> <SYNONYMS>
2-oxopropanoic acid ethyl ester; 2-oxopropionic acid ethyl ester; Ethyl 2-oxopropanoate; Ethyl 2-oxopropionate; Ethyl methylglyoxylate; Pyruvic acid ethyl ester; Pyruvic acid, ethyl ester

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