Mrv1718003271816082D          

 27 29  0  0  0  0            999 V2000
   -2.2851   -3.6515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.0565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    3.6515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    1.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.0995    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.1764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -0.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -1.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB07489

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C(SC(N([H])C2=CC(Cl)=CC=C2)=[N+]1[H])C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1

> <INCHI_KEY>
WWGPTHOMFHDEEC-UHFFFAOYSA-O

> <FORMULA>
C16H12ClFN3OS

> <MOLECULAR_WEIGHT>
348.802

> <EXACT_MASS>
348.037363623

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99630213252066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
5.510285022666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.405157697767663

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.121376261843723

> <JCHEM_PKA_STRONGEST_BASIC>
1.4019537912841535

> <JCHEM_POLAR_SURFACE_AREA>
69.26

> <JCHEM_REFRACTIVITY>
99.49930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium

$$$$