Mrv1909 11111921312D          

 26 28  0  0  0  0            999 V2000
   -2.5835    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    3.5391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    0.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5835   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    0.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.4832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -1.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 14  1  0  0  0  0
 15 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08706

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=C(O1)\C=C1/SC(N[C@H](C(O)=O)C2=CC=C(F)C=C2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1

> <INCHI_KEY>
RNEACARJKXYVND-MZLJFPOFSA-N

> <FORMULA>
C18H15FN2O4S

> <MOLECULAR_WEIGHT>
374.386

> <EXACT_MASS>
374.073655873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.623111300933374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}-2-(4-fluorophenyl)acetic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0847382429999994

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.506866017571053

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8813116826988514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2662217644108344

> <JCHEM_POLAR_SURFACE_AREA>
91.89999999999999

> <JCHEM_REFRACTIVITY>
95.69830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid

$$$$