Mrv1909 02192017282D          

  7  6  0  0  0  0            999 V2000
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03057

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2

> <INCHI_KEY>
WSMYVTOQOOLQHP-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>
-0.6330340045026691

> <JCHEM_AVERAGE_POLARIZABILITY>
6.419189938704774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedial

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.6483497730000001

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.763198783185323

> <JCHEM_PKA_STRONGEST_BASIC>
-6.809543765808666

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
17.137

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03057

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malonaldehyde

> <SYNONYMS>
Malondialdehyde; Malonic aldehyde; Malonic dialdehyde; Malonodialdehyde

$$$$