VRX
  Mrv0541 02241214162D          

 27 29  0  0  0  0            999 V2000
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   -1.0896    4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    4.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    5.5405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    2.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0896    1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    1.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    2.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.5181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.5324    0.0000 H   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
  8 27  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 18  2  0  0  0  0
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 20 21  2  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08706

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C(O)=O)C1=CC=C(F)C=C1

> <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>
InChIKey=RNEACARJKXYVND-MZLJFPOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6520326905556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.073655873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15FN2O4S

> <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_MASS>
374.386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.57618118157642

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.881324384395477

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5911610734775633

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

> <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

$$$$