
 CHEMBL3942363

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.2253   -0.3953    0.6925 C   0  0  0  0  0
    4.8860   -0.3746    0.0126 C   0  0  0  0  0
    4.1073    0.8041   -0.1505 C   0  0  0  0  0
    4.2908    2.1954    0.1907 C   0  0  0  0  0
    3.2063    2.9978   -0.1336 C   0  0  0  0  0
    1.9721    2.0769   -0.8836 S   0  0  0  0  0
    2.8760    0.6470   -0.7691 C   0  0  0  0  0
    2.3815   -0.5057   -1.2516 N   0  0  0  0  0
    3.1201   -1.5842   -1.1508 N   0  0  0  0  0
    4.3340   -1.5417   -0.5480 C   0  0  0  0  0
    5.0553   -2.8596   -0.5083 C   0  0  0  0  0
    3.0588    4.4343    0.0843 C   0  0  0  0  0
    3.9509    5.1295    0.5707 O   0  0  0  0  0
    1.8515    4.9867   -0.2898 N   0  0  0  0  0
    1.5269    6.3747   -0.0747 C   0  0  0  0  0
    1.3202    7.0922   -1.3831 C   0  0  0  0  0
    0.0398    7.2041   -1.9431 C   0  0  0  0  0
   -0.1430    7.8851   -3.1445 C   0  0  0  0  0
    0.9397    8.4462   -3.8059 C   0  0  0  0  0
    2.2260    8.3343   -3.2710 C   0  0  0  0  0
    2.4125    7.6510   -2.0658 C   0  0  0  0  0
    0.6603    9.3370   -5.3044 S   0  0  0  0  0
   -0.3513   10.3416   -5.0229 O   0  0  0  0  0
    1.9655    9.7704   -5.7849 O   0  0  0  0  0
    0.0241    8.1051   -6.4496 C   0  0  0  0  0
    0.8399    7.0145   -6.5442 F   0  0  0  0  0
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   -1.3823    7.9855   -3.6385 F   0  0  0  0  0
    5.4065    2.6978    0.7724 N   0  0  0  0  0
    6.4903   -1.3886    1.0657 H   0  0  0  0  0
    6.2254    0.2579    1.5699 H   0  0  0  0  0
    7.0026   -0.0673   -0.0046 H   0  0  0  0  0
    4.5168   -3.6160   -1.0892 H   0  0  0  0  0
    5.1311   -3.2214    0.5216 H   0  0  0  0  0
    6.0562   -2.7638   -0.9407 H   0  0  0  0  0
    1.1575    4.3834   -0.7124 H   0  0  0  0  0
    2.2998    6.8800    0.5149 H   0  0  0  0  0
    0.6073    6.4031    0.5208 H   0  0  0  0  0
   -0.8283    6.7780   -1.4465 H   0  0  0  0  0
    3.0844    8.7784   -3.7721 H   0  0  0  0  0
    3.4170    7.5650   -1.6504 H   0  0  0  0  0
   -0.0450    8.5735   -7.4352 H   0  0  0  0  0
    6.3080    2.2381    0.7124 H   0  0  0  0  0
    5.4942    3.7118    0.8974 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
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 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
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 17 39  1  0  0  0
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 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 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
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 29 43  1  0  0  0
 29 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3942363

>  <PubChem CID>
89777113

>  <Formula>
C17H15F3N4O3S2

>  <Molecular Weight>
444.447000

>  <IUPAC Name>
5-amino-N-[[4-(difluoromethylsulfonyl)-3-fluorophenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C2C(=C(SC2=NN=C1C)C(=O)NCC3=CC(=C(C=C3)S(=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/c1-7-8(2)23-24-16-12(7)13(21)14(28-16)15(25)22-6-9-3-4-11(10(18)5-9)29(26,27)17(19)20/h3-5,17H,6,21H2,1-2H3,(H,22,25)

>  <InChI Key>
JOTCDPLGFQRPSE-UHFFFAOYSA-N

