
 CHEMBL1336578

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.7827    8.1671    1.6465 C   0  0  0  0  0
    0.4267    7.9417    2.3635 O   0  0  0  0  0
    1.5161    7.6155    1.6053 C   0  0  0  0  0
    1.4777    7.0422    0.3373 C   0  0  0  0  0
    2.6710    6.7633   -0.3428 C   0  0  0  0  0
    3.9235    7.0516    0.2252 C   0  0  0  0  0
    3.9436    7.5971    1.5177 C   0  0  0  0  0
    2.7511    7.8693    2.2001 C   0  0  0  0  0
    5.1408    6.7722   -0.5561 C   0  0  0  0  0
    5.1761    6.0300   -1.6512 N   0  0  0  0  0
    6.4324    5.9714   -2.2171 N   0  0  0  0  0
    7.3122    6.6605   -1.5246 C   0  0  0  0  0
    6.6760    7.4510   -0.1536 S   0  0  0  0  0
    8.9968    6.7295   -1.9773 S   0  0  0  0  0
    9.1939    5.0821   -2.7192 C   0  0  0  0  0
    9.0020    4.0065   -1.6595 C   0  0  0  0  0
    9.9023    3.7397   -0.8676 O   0  0  0  0  0
    7.7511    3.4125   -1.6982 N   0  0  0  0  0
    7.2224    2.4627   -0.7999 C   0  0  0  0  0
    7.8544    2.0764    0.3813 C   0  0  0  0  0
    7.2574    1.1409    1.2313 C   0  0  0  0  0
    6.0317    0.5690    0.8973 C   0  0  0  0  0
    5.3824    0.9368   -0.2877 C   0  0  0  0  0
    5.9817    1.8994   -1.1211 C   0  0  0  0  0
    4.0754    0.3034   -0.6922 C   0  0  0  0  0
    3.0927    1.2215   -0.9074 F   0  0  0  0  0
    4.1822   -0.4059   -1.8500 F   0  0  0  0  0
    3.5786   -0.5654    0.2318 F   0  0  0  0  0
   -1.5118    8.5868    2.3463 H   0  0  0  0  0
   -1.1935    7.2278    1.2623 H   0  0  0  0  0
   -0.6375    8.8934    0.8402 H   0  0  0  0  0
    0.5402    6.7902   -0.1470 H   0  0  0  0  0
    2.6106    6.3188   -1.3357 H   0  0  0  0  0
    4.8774    7.8216    2.0268 H   0  0  0  0  0
    2.7879    8.2964    3.1999 H   0  0  0  0  0
   10.2085    4.9887   -3.1182 H   0  0  0  0  0
    8.5064    4.9485   -3.5606 H   0  0  0  0  0
    7.1062    3.7419   -2.4147 H   0  0  0  0  0
    8.8071    2.4995    0.6857 H   0  0  0  0  0
    7.7576    0.8593    2.1553 H   0  0  0  0  0
    5.5882   -0.1671    1.5658 H   0  0  0  0  0
    5.4711    2.1871   -2.0392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 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 41  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 42  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1336578

>  <PubChem CID>
16031513

>  <Formula>
C18H14F3N3O2S2

>  <Molecular Weight>
425.444000

>  <IUPAC Name>
2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=NN=C(S2)SCC(=O)NC3=CC=CC(=C3)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=NN=C(S2)SCC(=O)NC3=CC=CC(=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H14F3N3O2S2/c1-26-14-7-5-11(6-8-14)16-23-24-17(28-16)27-10-15(25)22-13-4-2-3-12(9-13)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)

>  <InChI Key>
ADNJVSTVJAEJOY-UHFFFAOYSA-N

