Mrv0541 02231216522D          

  9  8  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   6  -1   8  -1
M  END
> <DATABASE_ID>
DB03343

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H](\C=C(/O)[O-])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/p-2/t2-/m1/s1

> <INCHI_KEY>
QFBHYOKSQPPXHZ-UWTATZPHSA-L

> <FORMULA>
C4H4O5

> <MOLECULAR_WEIGHT>
132.0716

> <EXACT_MASS>
132.005873238

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0001102911759916

> <JCHEM_AVERAGE_POLARIZABILITY>
10.006115408576996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3Z)-2,4-dihydroxy-4-oxidobut-3-enoate

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.409718553

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5908533716658475

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.259956488599183

> <JCHEM_PKA_STRONGEST_BASIC>
-4.049877053049811

> <JCHEM_POLAR_SURFACE_AREA>
103.65

> <JCHEM_REFRACTIVITY>
57.8975

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03343

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malate Like Intermediate

$$$$