123979
  -OEChem-10051721043D

 33 33  0     0  0  0  0  0  0999 V2000
   -0.6848   -0.8792    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    3.5760    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    2.4938   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -1.8061   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.2350    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.2984    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.0029    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.0718    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -1.1462    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    1.2368    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.3575    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -1.9291   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.9546   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    1.9576   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -2.8348   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    2.4332   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -1.3312   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -1.8570    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.5314    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.0913    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.5028    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -1.2249   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -2.5369   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -1.8539   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.2299   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    1.4538   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    2.6959    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    2.4864   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -3.5764    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097   -2.2535   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -3.3686   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    4.3791   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -2.0551   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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>
WMCQWXZMVIETAO-UHFFFAOYSA-N

> <FORMULA>
C12H16O5

> <MOLECULAR_WEIGHT>
240.2524

> <EXACT_MASS>
240.099773622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.26012299065896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784928733133732

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8672044770544063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9255026501474064

> <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

$$$$