Mrv0541 05041409062D          

 10  9  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02005

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2-

> <INCHI_KEY>
IWARWSDDJHGZOW-IHWYPQMZSA-N

> <FORMULA>
C5H6O3

> <MOLECULAR_WEIGHT>
114.0993

> <EXACT_MASS>
114.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998649080594065

> <JCHEM_AVERAGE_POLARIZABILITY>
10.502038218928703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-2-oxopent-3-enoic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.208801955

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1306881444691834

> <JCHEM_PKA_STRONGEST_BASIC>
-9.689519468282567

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
28.3109

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02005

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Oxo-3-Pentenoic Acid

$$$$