Mrv1909 11111921322D          

 28 31  0  0  0  0            999 V2000
   -1.0544    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    2.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    3.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -0.1957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -1.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -1.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -2.2537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7058   -2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -2.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -3.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -3.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -3.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -3.9037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  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
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13 28  2  0  0  0  0
 15 14  1  1  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08710

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=C(O1)\C=C1/SC(N[C@H](C2=NN=NN2)C2=CC=C(F)C=C2)=NC1=O

> <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>
BKZOQCGDCHOGOQ-MZLJFPOFSA-N

> <FORMULA>
C18H15FN6O2S

> <MOLECULAR_WEIGHT>
398.414

> <EXACT_MASS>
398.096122649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6405004030009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.128343980473925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9374150944018944

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2711938809854084

> <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>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08710

> <DRUG_GROUPS>
experimental

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

$$$$