
 CHEMBL3942511

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5342    0.2768    3.9001 C   0  0  0  0  0
    4.1270   -0.0317    2.4816 C   0  0  0  0  0
    3.6952    0.9833    1.5750 C   0  0  0  0  0
    3.5645    2.4293    1.7392 C   0  0  0  0  0
    3.0939    3.0862    0.5568 C   0  0  0  0  0
    2.8656    1.8956   -0.5884 S   0  0  0  0  0
    3.3278    0.5808    0.2949 C   0  0  0  0  0
    3.3664   -0.7043   -0.1161 N   0  0  0  0  0
    3.7817   -1.6557    0.7210 N   0  0  0  0  0
    4.1668   -1.3779    2.0023 C   0  0  0  0  0
    4.6340   -2.5204    2.8647 C   0  0  0  0  0
    2.8281    4.5509    0.3333 C   0  0  0  0  0
    3.0369    5.3479    1.2338 O   0  0  0  0  0
    2.3513    5.0117   -0.8616 N   0  0  0  0  0
    2.0642    6.4297   -1.0623 C   0  0  0  0  0
    1.5564    6.7191   -2.4629 C   0  0  0  0  0
    2.2388    7.6189   -3.3051 C   0  0  0  0  0
    1.7453    7.9099   -4.5875 C   0  0  0  0  0
    0.5590    7.3012   -5.0436 C   0  0  0  0  0
   -0.1002    6.3895   -4.2091 C   0  0  0  0  0
    0.3850    6.1051   -2.9307 C   0  0  0  0  0
   -0.1710    7.6459   -6.6735 S   0  0  0  0  0
   -1.5942    8.2235   -5.9192 F   0  0  0  0  0
   -1.5942    8.2235   -5.9192 F   0  0  0  0  0
   -0.8562    7.9675   -8.2080 F   0  0  0  0  0
    0.4659    9.2337   -6.6661 F   0  0  0  0  0
    1.2482    7.0676   -7.4378 F   0  0  0  0  0
    3.8665    3.1458    2.9344 N   0  0  0  0  0
    4.8427   -0.6031    4.4927 H   0  0  0  0  0
    3.6645    0.7071    4.4391 H   0  0  0  0  0
    5.4091    0.9585    3.8962 H   0  0  0  0  0
    4.6081   -3.4785    2.3036 H   0  0  0  0  0
    3.9788   -2.6253    3.7552 H   0  0  0  0  0
    5.6831   -2.3457    3.1880 H   0  0  0  0  0
    2.1800    4.3497   -1.6314 H   0  0  0  0  0
    2.9829    7.0250   -0.8614 H   0  0  0  0  0
    1.2924    6.7547   -0.3273 H   0  0  0  0  0
    3.1452    8.1037   -2.9656 H   0  0  0  0  0
    2.2858    8.6093   -5.2132 H   0  0  0  0  0
   -1.0077    5.9104   -4.5518 H   0  0  0  0  0
   -0.1591    5.4100   -2.3035 H   0  0  0  0  0
    4.1675    2.6963    3.7953 H   0  0  0  0  0
    3.7863    4.1633    2.9843 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 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 27  1  0  0  0
 22 26  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 28 42  1  0  0  0
 28 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3942511

>  <PubChem CID>
89768546

>  <Formula>
C16H15F5N4OS2

>  <Molecular Weight>
438.435000

>  <IUPAC Name>
5-amino-3,4-dimethyl-N-[[4-(pentafluoro-$l^{6}-sulfanyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C2C(=C(SC2=NN=C1C)C(=O)NCC3=CC=C(C=C3)S(F)(F)(F)(F)F)N

>  <Isomeric SMILES>
CC1=C2C(=C(SC2=NN=C1C)C(=O)NCC3=CC=C(C=C3)S(F)(F)(F)(F)F)N

>  <InChI Std. ID>
InChI=1S/C16H15F5N4OS2/c1-8-9(2)24-25-16-12(8)13(22)14(27-16)15(26)23-7-10-3-5-11(6-4-10)28(17,18,19,20)21/h3-6H,7,22H2,1-2H3,(H,23,26)

>  <InChI Key>
PSCQDXGBEMJRFR-UHFFFAOYSA-N

