
 CHEMBL3896591

 44 46  0  0  0  0  0  0  0  0999 V2000
    5.8396   -1.2350    1.3215 C   0  0  0  0  0
    4.3820   -1.0514    1.0122 C   0  0  0  0  0
    3.8440    0.1677    0.5141 C   0  0  0  0  0
    4.4034    1.4510    0.1515 C   0  0  0  0  0
    3.4549    2.3690   -0.2742 C   0  0  0  0  0
    1.8850    1.6797   -0.2468 S   0  0  0  0  0
    2.4735    0.1932    0.3086 C   0  0  0  0  0
    1.6274   -0.8297    0.5142 N   0  0  0  0  0
    2.1241   -1.9658    0.9342 N   0  0  0  0  0
    3.4520   -2.0952    1.1787 C   0  0  0  0  0
    3.8601   -3.4603    1.6539 C   0  0  0  0  0
    3.6618    3.7430   -0.7266 C   0  0  0  0  0
    4.7732    4.2597   -0.8401 O   0  0  0  0  0
    2.5161    4.4442   -1.0335 N   0  0  0  0  0
    2.5485    5.7920   -1.5395 C   0  0  0  0  0
    1.1468    6.3266   -1.6756 C   0  0  0  0  0
    0.4163    6.1178   -2.8550 C   0  0  0  0  0
   -0.8958    6.5754   -2.9586 C   0  0  0  0  0
   -1.4946    7.2336   -1.8940 C   0  0  0  0  0
   -0.7873    7.4407   -0.7070 C   0  0  0  0  0
    0.5279    6.9806   -0.5988 C   0  0  0  0  0
   -3.1477    7.8251   -2.0616 S   0  0  0  0  0
   -3.5765    8.2689   -0.7465 O   0  0  0  0  0
   -3.1656    8.7398   -3.1857 O   0  0  0  0  0
   -4.1218    6.3987   -2.4619 C   0  0  0  0  0
   -1.5641    6.3475   -4.0962 F   0  0  0  0  0
    5.7209    1.7553    0.2098 N   0  0  0  0  0
    6.0515   -2.1598    1.8637 H   0  0  0  0  0
    6.1948   -0.4179    1.9575 H   0  0  0  0  0
    6.4185   -1.2512    0.3929 H   0  0  0  0  0
    3.0052   -4.1454    1.6492 H   0  0  0  0  0
    4.2402   -3.4103    2.6786 H   0  0  0  0  0
    4.6238   -3.8835    0.9942 H   0  0  0  0  0
    1.6277    3.9644   -0.9634 H   0  0  0  0  0
    3.0618    5.7899   -2.5082 H   0  0  0  0  0
    3.1436    6.4161   -0.8627 H   0  0  0  0  0
    0.8601    5.5985   -3.7012 H   0  0  0  0  0
   -1.2452    7.9593    0.1336 H   0  0  0  0  0
    1.0706    7.1374    0.3329 H   0  0  0  0  0
   -3.8255    6.0033   -3.4334 H   0  0  0  0  0
   -5.1685    6.7102   -2.5027 H   0  0  0  0  0
   -3.9931    5.6490   -1.6788 H   0  0  0  0  0
    6.4541    1.0585    0.2675 H   0  0  0  0  0
    6.0545    2.6511   -0.1611 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 27  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 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
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 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  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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 27 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3896591

>  <PubChem CID>
89777153

>  <Formula>
C17H17FN4O3S2

>  <Molecular Weight>
408.466000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C17H17FN4O3S2/c1-8-9(2)21-22-17-13(8)14(19)15(26-17)16(23)20-7-10-4-5-12(11(18)6-10)27(3,24)25/h4-6H,7,19H2,1-3H3,(H,20,23)

>  <InChI Key>
LGEGCVPUCXJWNX-UHFFFAOYSA-N

