
 UDSFKIFLJPECRN-UHFFFAOYSA-N

 44 46  0  0  0  0  0  0  0  0999 V2000
    5.6694   -0.6087    1.2739 C   0  0  0  0  0
    4.5633   -0.4655    0.2673 C   0  0  0  0  0
    3.8836    0.7562    0.0115 C   0  0  0  0  0
    4.0204    2.1109    0.4907 C   0  0  0  0  0
    3.0594    2.9777   -0.0071 C   0  0  0  0  0
    2.0149    2.1685   -1.0961 S   0  0  0  0  0
    2.8404    0.7005   -0.9012 C   0  0  0  0  0
    2.4603   -0.3879   -1.5919 N   0  0  0  0  0
    3.1338   -1.4988   -1.4130 N   0  0  0  0  0
    4.1540   -1.5568   -0.5213 C   0  0  0  0  0
    4.8167   -2.9016   -0.4173 C   0  0  0  0  0
    2.9129    4.4030    0.2695 C   0  0  0  0  0
    3.7356    5.0483    0.9203 O   0  0  0  0  0
    1.7839    5.0094   -0.2385 N   0  0  0  0  0
    1.5147    6.4066   -0.0042 C   0  0  0  0  0
    0.2661    6.8528   -0.7206 C   0  0  0  0  0
    0.2036    6.8215   -2.1236 C   0  0  0  0  0
   -0.9513    7.2268   -2.7934 C   0  0  0  0  0
   -2.0540    7.6618   -2.0545 C   0  0  0  0  0
   -2.0005    7.7291   -0.6596 C   0  0  0  0  0
   -0.8431    7.3163    0.0028 C   0  0  0  0  0
   -3.5354    8.1888   -2.9031 S   0  0  0  0  0
   -4.1428    9.2011   -2.0503 O   0  0  0  0  0
   -3.1187    8.5525   -4.2504 O   0  0  0  0  0
   -4.5426    6.6626   -2.9238 C   0  0  0  0  0
   -5.7254    6.8095   -2.2605 F   0  0  0  0  0
   -4.8588    6.2623   -4.1887 F   0  0  0  0  0
   -3.9111    5.6029   -2.3388 F   0  0  0  0  0
    4.9915    2.5248    1.3423 N   0  0  0  0  0
    5.7285   -1.6244    1.6759 H   0  0  0  0  0
    5.4989    0.0378    2.1390 H   0  0  0  0  0
    6.6292   -0.3544    0.8153 H   0  0  0  0  0
    4.4699   -3.5685   -1.2138 H   0  0  0  0  0
    4.5760   -3.3696    0.5420 H   0  0  0  0  0
    5.9022   -2.8068   -0.5189 H   0  0  0  0  0
    1.0891    4.4371   -0.7005 H   0  0  0  0  0
    2.3732    6.9990   -0.3422 H   0  0  0  0  0
    1.4249    6.5540    1.0785 H   0  0  0  0  0
    1.0640    6.4845   -2.7008 H   0  0  0  0  0
   -0.9730    7.2048   -3.8811 H   0  0  0  0  0
   -2.8425    8.1029   -0.0805 H   0  0  0  0  0
   -0.8092    7.3667    1.0899 H   0  0  0  0  0
    5.8802    2.0415    1.4118 H   0  0  0  0  0
    5.0895    3.5285    1.5287 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 29  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 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 43  1  0  0  0
 29 44  1  0  0  0
M  END

>  <Chemical Name>
UDSFKIFLJPECRN-UHFFFAOYSA-N

>  <PubChem CID>
73774630

>  <Formula>
C17H15F3N4O3S2

>  <Molecular Weight>
444.447000

>  <IUPAC Name>
5-amino-3,4-dimethyl-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C17H15F3N4O3S2/c1-8-9(2)23-24-16-12(8)13(21)14(28-16)15(25)22-7-10-3-5-11(6-4-10)29(26,27)17(18,19)20/h3-6H,7,21H2,1-2H3,(H,22,25)

>  <InChI Key>
UDSFKIFLJPECRN-UHFFFAOYSA-N

