
 CHEMBL3658263

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.2862    4.5569    4.0739 C   0  0  0  0  0
   -1.9034    3.5215    3.3786 C   0  0  0  0  0
   -1.1666    2.6871    2.5322 C   0  0  0  0  0
    0.2122    2.9227    2.4012 C   0  0  0  0  0
    0.8519    3.9559    3.0877 C   0  0  0  0  0
    0.0872    4.7817    3.9365 C   0  0  0  0  0
    2.2121    4.0722    2.8532 N   0  0  0  0  0
    2.6068    3.1415    2.0087 C   0  0  0  0  0
    1.3723    2.0833    1.4459 S   0  0  0  0  0
    4.0113    2.9979    1.5054 C   0  0  0  0  0
    4.9649    1.8310    2.5374 S   0  0  0  0  0
    6.5459    1.9296    1.7262 C   0  0  0  0  0
    6.6473    2.6705    0.6025 N   0  0  0  0  0
    7.8622    2.7300   -0.0002 C   0  0  0  0  0
    8.9916    2.0610    0.4534 C   0  0  0  0  0
    8.8694    1.3092    1.6224 C   0  0  0  0  0
    7.6289    1.2405    2.2639 C   0  0  0  0  0
   10.2538    2.2083   -0.3180 C   0  0  0  0  0
   10.3849    3.2149   -1.0044 O   0  0  0  0  0
   11.1505    1.1586   -0.2162 N   0  0  0  0  0
   12.4045    1.0468   -0.8575 C   0  0  0  0  0
   12.9718    2.0503   -1.6499 C   0  0  0  0  0
   14.2125    1.8525   -2.2656 C   0  0  0  0  0
   14.8871    0.6536   -2.0849 C   0  0  0  0  0
   14.3483   -0.3514   -1.2950 C   0  0  0  0  0
   13.1080   -0.1545   -0.6801 C   0  0  0  0  0
   16.0715    0.4638   -2.6789 F   0  0  0  0  0
   -1.8724    5.1977    4.7286 H   0  0  0  0  0
   -2.9732    3.3583    3.4933 H   0  0  0  0  0
   -1.6492    1.8804    1.9897 H   0  0  0  0  0
    0.5737    5.5885    4.4751 H   0  0  0  0  0
    4.4946    3.9810    1.5345 H   0  0  0  0  0
    4.0072    2.6535    0.4654 H   0  0  0  0  0
    7.8948    3.3501   -0.8941 H   0  0  0  0  0
    9.7173    0.7990    2.0682 H   0  0  0  0  0
    7.5190    0.6620    3.1766 H   0  0  0  0  0
   10.8611    0.3427    0.3053 H   0  0  0  0  0
   12.4758    3.0025   -1.8121 H   0  0  0  0  0
   14.6489    2.6300   -2.8850 H   0  0  0  0  0
   14.8920   -1.2815   -1.1645 H   0  0  0  0  0
   12.7017   -0.9554   -0.0676 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3658263

>  <PubChem CID>
46896485

>  <Formula>
C20H14FN3OS2

>  <Molecular Weight>
395.470000

>  <IUPAC Name>
6-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)N=C(S2)CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1=CC=C2C(=C1)N=C(S2)CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H14FN3OS2/c21-14-6-8-15(9-7-14)23-20(25)13-5-10-18(22-11-13)26-12-19-24-16-3-1-2-4-17(16)27-19/h1-11H,12H2,(H,23,25)

>  <InChI Key>
BCJJKCPZVPSKSL-UHFFFAOYSA-N

