5289089
  -OEChem-10051719463D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.1863   -1.3943    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -0.9438   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    1.3101   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.9050    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.7311    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -0.2142    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -0.5574   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    0.1635   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.8721    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    1.5663    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -0.3651   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -1.0030   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.2705    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -0.7381   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02005

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IWARWSDDJHGZOW-IHWYPQMZSA-N/SDF?record_type=3d

> <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

$$$$