Mrv1909 04232020182D          

  7  6  0  0  0  0            999 V2000
    0.7157   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01762

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

> <INCHI_KEY>
WDJHALXBUFZDSR-UHFFFAOYSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989420716348688

> <JCHEM_AVERAGE_POLARIZABILITY>
9.179267520270244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxobutanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.0014917456666668494

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.56848833737453

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02491706707046

> <JCHEM_PKA_STRONGEST_BASIC>
-7.473176600242657

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.5389

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01762

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00381; DB04025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetoacetic acid

> <SYNONYMS>
3-ketobutanoic acid; 3-Ketobutyric acid; 3-Oxobutanoic acid; 3-Oxobutyric acid; beta-Ketobutyric acid

$$$$