
 CHEMBL3342302

 42 44  0  0  0  0  0  0  0  0999 V2000
    5.4061    2.3569   -0.5069 C   0  0  0  0  0
    4.8319    1.2714   -1.3655 C   0  0  0  0  0
    5.2362   -0.0591   -1.2122 C   0  0  0  0  0
    4.6903   -1.0859   -1.9909 C   0  0  0  0  0
    3.6980   -0.7644   -2.9278 C   0  0  0  0  0
    3.2779    0.5570   -3.0858 C   0  0  0  0  0
    3.8398    1.5700   -2.3074 C   0  0  0  0  0
    5.1457   -2.5099   -1.8115 C   0  0  0  0  0
    4.1801   -3.3620   -0.5234 S   0  0  0  0  0
    4.9669   -4.9569   -0.5739 C   0  0  0  0  0
    5.4593   -5.3895   -1.7549 N   0  0  0  0  0
    6.0227   -6.6247   -1.7815 C   0  0  0  0  0
    6.1067   -7.4662   -0.6793 C   0  0  0  0  0
    5.6079   -6.9913    0.5349 C   0  0  0  0  0
    5.0206   -5.7247    0.5845 C   0  0  0  0  0
    6.7358   -8.8017   -0.8501 C   0  0  0  0  0
    7.5542   -8.9381   -1.7507 O   0  0  0  0  0
    6.2968   -9.7819    0.0229 N   0  0  0  0  0
    6.7366  -11.1212    0.0985 C   0  0  0  0  0
    7.7516  -11.6589   -0.6984 C   0  0  0  0  0
    8.1252  -13.0000   -0.5597 C   0  0  0  0  0
    7.4871  -13.7998    0.3784 C   0  0  0  0  0
    6.4808  -13.2845    1.1834 C   0  0  0  0  0
    6.1058  -11.9460    1.0432 C   0  0  0  0  0
    7.8462  -15.0831    0.5100 F   0  0  0  0  0
    6.1750   -0.3584   -0.3005 F   0  0  0  0  0
    6.3441    2.0457   -0.0363 H   0  0  0  0  0
    4.6956    2.6260    0.2810 H   0  0  0  0  0
    5.6244    3.2451   -1.1092 H   0  0  0  0  0
    3.2458   -1.5443   -3.5373 H   0  0  0  0  0
    2.5075    0.7970   -3.8147 H   0  0  0  0  0
    3.4974    2.5944   -2.4376 H   0  0  0  0  0
    6.2094   -2.5305   -1.5471 H   0  0  0  0  0
    5.0436   -3.0382   -2.7664 H   0  0  0  0  0
    6.4077   -6.9278   -2.7531 H   0  0  0  0  0
    5.6860   -7.5668    1.4517 H   0  0  0  0  0
    4.6226   -5.3434    1.5204 H   0  0  0  0  0
    5.5335   -9.5470    0.6426 H   0  0  0  0  0
    8.2743  -11.0631   -1.4401 H   0  0  0  0  0
    8.9105  -13.4194   -1.1807 H   0  0  0  0  0
    5.9953  -13.9253    1.9123 H   0  0  0  0  0
    5.3156  -11.5611    1.6825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342302

>  <PubChem CID>
46897453

>  <Formula>
C20H16F2N2OS

>  <Molecular Weight>
370.418000

>  <IUPAC Name>
6-[(2-fluoro-3-methylphenyl)methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)F

>  <InChI Std. ID>
InChI=1S/C20H16F2N2OS/c1-13-3-2-4-15(19(13)22)12-26-18-10-5-14(11-23-18)20(25)24-17-8-6-16(21)7-9-17/h2-11H,12H2,1H3,(H,24,25)

>  <InChI Key>
BYWFWWXPFQIRHR-UHFFFAOYSA-N

