Mrv0541 02231217022D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03587

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

> <INCHI_KEY>
AIJULSRZWUXGPQ-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.0627

> <EXACT_MASS>
72.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.150134308023838e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.421644584802687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanal

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.19595048433333334

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.38193786809808

> <JCHEM_PKA_STRONGEST_BASIC>
-8.021418549550578

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
17.0511

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03587

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyruvaldehyde

> <SYNONYMS>
2-ketopropionaldehyde; 2-oxopropanal; Acetyl formaldehyde; Acetylformyl; alpha-ketopropionaldehyde; Methyl glyoxal; Methylglyoxal; Pyruvic aldehyde

$$$$