C1F
  Mrv0541 02241213282D          

 17 17  0  0  0  0            999 V2000
    0.8984    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -2.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -3.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07517

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=WMCQWXZMVIETAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.260122995121684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.099773622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.2975586346666668

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
240.2524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784928668199989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.867204288440399

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4439447747049976

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
61.083600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07517

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC

$$$$