
 CHEMBL3966208

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.8757   -0.6250    1.0368 C   0  0  0  0  0
    3.3816   -0.6588    0.8869 C   0  0  0  0  0
    2.5807    0.5094    0.7603 C   0  0  0  0  0
    2.8589    1.9239    0.6860 C   0  0  0  0  0
    1.7206    2.7116    0.5912 C   0  0  0  0  0
    0.3086    1.7445    0.5882 S   0  0  0  0  0
    1.2105    0.3109    0.6777 C   0  0  0  0  0
    0.5905   -0.8816    0.6689 N   0  0  0  0  0
    1.3309   -1.9627    0.7180 N   0  0  0  0  0
    2.6807   -1.8771    0.8184 C   0  0  0  0  0
    3.3873   -3.2026    0.8591 C   0  0  0  0  0
    1.6513    4.1654    0.4716 C   0  0  0  0  0
    2.6522    4.8700    0.3326 O   0  0  0  0  0
    0.3901    4.7245    0.5348 N   0  0  0  0  0
    0.1760    6.1537    0.5570 C   0  0  0  0  0
   -0.0457    6.6484    1.9658 C   0  0  0  0  0
    1.0036    6.6139    2.8992 C   0  0  0  0  0
    0.7990    7.0217    4.2175 C   0  0  0  0  0
   -0.4579    7.4892    4.6030 C   0  0  0  0  0
   -1.5128    7.5380    3.6881 C   0  0  0  0  0
   -1.3034    7.1204    2.3716 C   0  0  0  0  0
   -0.7543    7.9329    6.3011 S   0  0  0  0  0
   -2.0995    7.4815    6.6092 O   0  0  0  0  0
    0.3754    7.4603    7.0800 O   0  0  0  0  0
   -0.7491    9.7294    6.3182 C   0  0  0  0  0
   -1.0800   10.2294    7.7235 C   0  0  0  0  0
    0.5811   10.3074    5.8486 C   0  0  0  0  0
    4.1042    2.4591    0.6945 N   0  0  0  0  0
    5.2733   -1.5418    1.4807 H   0  0  0  0  0
    5.1777    0.1834    1.7092 H   0  0  0  0  0
    5.3461   -0.4797    0.0597 H   0  0  0  0  0
    2.6877   -4.0229    0.6654 H   0  0  0  0  0
    3.8326   -3.3676    1.8448 H   0  0  0  0  0
    4.1653   -3.2474    0.0904 H   0  0  0  0  0
   -0.3893    4.1183    0.7567 H   0  0  0  0  0
   -0.7046    6.3504   -0.0643 H   0  0  0  0  0
    1.0209    6.6847    0.1049 H   0  0  0  0  0
    1.9861    6.2469    2.6045 H   0  0  0  0  0
    1.6173    6.9545    4.9313 H   0  0  0  0  0
   -2.5016    7.8724    3.9950 H   0  0  0  0  0
   -2.1342    7.1498    1.6692 H   0  0  0  0  0
   -1.5468   10.0473    5.6370 H   0  0  0  0  0
   -0.3330    9.8945    8.4516 H   0  0  0  0  0
   -2.0539    9.8536    8.0544 H   0  0  0  0  0
   -1.1164   11.3232    7.7516 H   0  0  0  0  0
    1.4128    9.9584    6.4697 H   0  0  0  0  0
    0.5637   11.4017    5.8917 H   0  0  0  0  0
    0.7963   10.0252    4.8139 H   0  0  0  0  0
    4.9260    1.9272    0.4321 H   0  0  0  0  0
    4.2166    3.4611    0.5078 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
 10 11  1  0  0  0
 11 32  1  0  0  0
 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
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 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
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3966208

>  <PubChem CID>
89777278

>  <Formula>
C19H22N4O3S2

>  <Molecular Weight>
418.530000

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

>  <XlogP>
3.0

>  <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(C)C)N

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

>  <InChI Std. ID>
InChI=1S/C19H22N4O3S2/c1-10(2)28(25,26)14-7-5-13(6-8-14)9-21-18(24)17-16(20)15-11(3)12(4)22-23-19(15)27-17/h5-8,10H,9,20H2,1-4H3,(H,21,24)

>  <InChI Key>
DBEVLLPZKAMJGN-UHFFFAOYSA-N

