
 CHEMBL3974708

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.8563   -0.1644    2.6169 C   0  0  0  0  0
    4.2356   -0.2188    1.2502 C   0  0  0  0  0
    3.8055    0.9365    0.5430 C   0  0  0  0  0
    3.8445    2.3541    0.8077 C   0  0  0  0  0
    3.1814    3.1129   -0.1437 C   0  0  0  0  0
    2.6104    2.1278   -1.4219 S   0  0  0  0  0
    3.1922    0.7175   -0.6814 C   0  0  0  0  0
    3.0238   -0.4783   -1.2709 N   0  0  0  0  0
    3.4711   -1.5419   -0.6463 N   0  0  0  0  0
    4.0555   -1.4390    0.5735 C   0  0  0  0  0
    4.4778   -2.7491    1.1754 C   0  0  0  0  0
    2.9742    4.5560   -0.1453 C   0  0  0  0  0
    3.5763    5.3204    0.6096 O   0  0  0  0  0
    2.0177    5.0262   -1.0198 N   0  0  0  0  0
    1.5645    6.3934   -0.9670 C   0  0  0  0  0
    0.7932    6.7396   -2.2119 C   0  0  0  0  0
   -0.6033    6.6066   -2.2508 C   0  0  0  0  0
   -1.3093    6.9013   -3.4185 C   0  0  0  0  0
   -0.6126    7.3146   -4.5563 C   0  0  0  0  0
    0.7760    7.4596   -4.5326 C   0  0  0  0  0
    1.4756    7.1623   -3.3632 C   0  0  0  0  0
   -1.5043    7.6974   -6.0444 S   0  0  0  0  0
   -2.8731    7.9946   -5.6713 O   0  0  0  0  0
   -0.7128    8.6542   -6.7950 O   0  0  0  0  0
   -1.4945    6.1585   -6.9263 C   0  0  0  0  0
    4.4405    2.9139    1.8890 N   0  0  0  0  0
    4.7564   -1.1081    3.1600 H   0  0  0  0  0
    4.3586    0.5869    3.2374 H   0  0  0  0  0
    5.9195    0.0801    2.5354 H   0  0  0  0  0
    4.3584   -3.5654    0.4550 H   0  0  0  0  0
    3.8595   -2.9814    2.0481 H   0  0  0  0  0
    5.5318   -2.7184    1.4678 H   0  0  0  0  0
    1.4568    4.3477   -1.5185 H   0  0  0  0  0
    2.4210    7.0663   -0.8427 H   0  0  0  0  0
    0.9374    6.5081   -0.0750 H   0  0  0  0  0
   -1.1501    6.2799   -1.3679 H   0  0  0  0  0
   -2.3937    6.8116   -3.4291 H   0  0  0  0  0
    1.3185    7.8052   -5.4104 H   0  0  0  0  0
    2.5596    7.2663   -3.3482 H   0  0  0  0  0
   -0.4613    5.8652   -7.1219 H   0  0  0  0  0
   -2.0231    6.3057   -7.8706 H   0  0  0  0  0
   -2.0063    5.4018   -6.3285 H   0  0  0  0  0
    5.1978    2.4497    2.3789 H   0  0  0  0  0
    4.5357    3.9346    1.9253 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 26  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 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  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
 25 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3974708

>  <PubChem CID>
89777261

>  <Formula>
C17H18N4O3S2

>  <Molecular Weight>
390.476000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C17H18N4O3S2/c1-9-10(2)20-21-17-13(9)14(18)15(25-17)16(22)19-8-11-4-6-12(7-5-11)26(3,23)24/h4-7H,8,18H2,1-3H3,(H,19,22)

>  <InChI Key>
BDCMAJVEKVEQNH-UHFFFAOYSA-N

