
 CHEMBL3963788

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.2745   -0.2948    0.0478 C   0  0  0  0  0
    4.8624   -0.2835   -0.4648 C   0  0  0  0  0
    4.0388    0.8761   -0.4735 C   0  0  0  0  0
    4.2255    2.2545   -0.0857 C   0  0  0  0  0
    3.0879    3.0352   -0.2341 C   0  0  0  0  0
    1.7995    2.1141   -0.8839 S   0  0  0  0  0
    2.7466    0.7092   -0.9489 C   0  0  0  0  0
    2.2280   -0.4349   -1.4263 N   0  0  0  0  0
    3.0011   -1.4930   -1.4693 N   0  0  0  0  0
    4.2777   -1.4398   -1.0144 C   0  0  0  0  0
    5.0338   -2.7333   -1.1293 C   0  0  0  0  0
    2.9288    4.4522    0.0836 C   0  0  0  0  0
    3.8399    5.1351    0.5533 O   0  0  0  0  0
    1.6891    4.9996   -0.1746 N   0  0  0  0  0
    1.3821    6.3848    0.0865 C   0  0  0  0  0
    1.6602    7.2556   -1.1130 C   0  0  0  0  0
    2.9364    7.8122   -1.2970 C   0  0  0  0  0
    3.2074    8.6251   -2.3978 C   0  0  0  0  0
    2.2001    8.8697   -3.3324 C   0  0  0  0  0
    0.9229    8.3275   -3.1663 C   0  0  0  0  0
    0.6592    7.5134   -2.0619 C   0  0  0  0  0
    2.5321    9.9285   -4.7226 S   0  0  0  0  0
    1.2667   10.5336   -5.1097 O   0  0  0  0  0
    3.6477   10.7857   -4.3564 O   0  0  0  0  0
    3.0569    8.7697   -5.9937 C   0  0  0  0  0
    4.1630    8.0576   -5.6327 F   0  0  0  0  0
    2.0956    7.8494   -6.2945 F   0  0  0  0  0
    5.3896    2.7649    0.3828 N   0  0  0  0  0
    6.5995   -1.2935    0.3527 H   0  0  0  0  0
    6.3700    0.3296    0.9404 H   0  0  0  0  0
    6.9550    0.0717   -0.7265 H   0  0  0  0  0
    4.4515   -3.4770   -1.6838 H   0  0  0  0  0
    5.2399   -3.1436   -0.1360 H   0  0  0  0  0
    5.9741   -2.5831   -1.6689 H   0  0  0  0  0
    0.9966    4.4255   -0.6365 H   0  0  0  0  0
    1.9505    6.7403    0.9539 H   0  0  0  0  0
    0.3214    6.4404    0.3561 H   0  0  0  0  0
    3.7264    7.6153   -0.5729 H   0  0  0  0  0
    4.1989    9.0585   -2.5106 H   0  0  0  0  0
    0.1292    8.5331   -3.8821 H   0  0  0  0  0
   -0.3365    7.0919   -1.9398 H   0  0  0  0  0
    3.2879    9.3408   -6.8965 H   0  0  0  0  0
    6.2899    2.3413    0.1898 H   0  0  0  0  0
    5.4612    3.7728    0.5570 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
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 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
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 18 19  2  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
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 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 27  1  0  0  0
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 28 43  1  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3963788

>  <PubChem CID>
89768534

>  <Formula>
C17H16F2N4O3S2

>  <Molecular Weight>
426.457000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)

>  <InChI Key>
KNZAIFIZJGFOCI-UHFFFAOYSA-N

