Mrv1909 03162019512D          

  8  7  0  0  1  0            999 V2000
    1.9747    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03076

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2

> <INCHI_KEY>
QIWGRQHMGMSMQJ-UHFFFAOYSA-N

> <FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2517913165715755e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
9.99087819324234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-2-oxobutanal

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-1.099443286

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.415430724627667

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.488379244038432

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0139701656703295

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
24.7909

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroascorbic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03076

> <NAME>
Threosone

$$$$