VXR
  Mrv0541 02241214162D          

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M  END
> <DATABASE_ID>
DB08710

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C1=NN=NN1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1

> <INCHI_KEY>
InChIKey=BKZOQCGDCHOGOQ-MZLJFPOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.64050040195883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
398.096122649

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15FN6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.660184327666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
398.414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9374167085435836

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6298370045744689

> <JCHEM_POLAR_SURFACE_AREA>
109.06

> <JCHEM_REFRACTIVITY>
105.81390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE

$$$$