
 CHEMBL3422867

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.8367    0.5675    0.7881 C   0  0  0  0  0
    4.8654    1.2779    1.7288 C   0  0  0  0  0
    5.6274    1.9997    2.8429 C   0  0  0  0  0
    3.9777    2.2153    0.9693 C   0  0  0  0  0
    4.0833    3.5514    0.6536 C   0  0  0  0  0
    2.8641    3.9034    0.0095 C   0  0  0  0  0
    2.1049    2.8058   -0.1759 N   0  0  0  0  0
    2.7880    1.8181    0.4260 N   0  0  0  0  0
    2.5045    5.2766   -0.4082 C   0  0  0  0  0
    3.4038    6.0951   -0.6184 O   0  0  0  0  0
    1.1604    5.6595   -0.5056 N   0  0  0  0  0
    0.8548    7.0556   -0.8543 C   0  0  0  0  0
    0.3306    7.8205    0.3781 C   0  0  0  0  0
   -0.7606    7.0247    1.0432 C   0  0  0  0  0
   -0.9017    5.6759    0.7668 C   0  0  0  0  0
    0.0155    4.8401   -0.0831 C   0  0  0  0  0
   -2.2819    5.0110    1.4986 S   0  0  0  0  0
   -2.5534    6.4369    2.3950 C   0  0  0  0  0
   -1.7149    7.4694    2.0246 C   0  0  0  0  0
   -1.7988    8.8269    2.4848 C   0  0  0  0  0
   -1.8378    9.9549    2.7602 N   0  0  0  0  0
   -3.5673    6.2554    3.3106 N   0  0  0  0  0
   -3.6224    6.9306    4.5123 C   0  0  0  0  0
   -2.7857    7.7408    4.8937 O   0  0  0  0  0
   -4.7659    6.5951    5.4229 C   0  0  0  0  0
   -5.6184    5.4942    5.2360 C   0  0  0  0  0
   -6.6753    5.2635    6.1237 C   0  0  0  0  0
   -6.8782    6.1233    7.1963 C   0  0  0  0  0
   -6.0387    7.2078    7.4081 C   0  0  0  0  0
   -4.9825    7.4418    6.5246 C   0  0  0  0  0
   -7.8962    5.8992    8.0363 F   0  0  0  0  0
    5.2962   -0.0042    0.0254 H   0  0  0  0  0
    6.4714   -0.1323    1.3424 H   0  0  0  0  0
    6.4885    1.2798    0.2701 H   0  0  0  0  0
    4.2354    0.5155    2.2066 H   0  0  0  0  0
    6.3213    2.7470    2.4410 H   0  0  0  0  0
    6.2115    1.2886    3.4368 H   0  0  0  0  0
    4.9382    2.5155    3.5212 H   0  0  0  0  0
    4.8938    4.2238    0.9021 H   0  0  0  0  0
    2.3761    0.8906    0.4421 H   0  0  0  0  0
    0.0937    7.0323   -1.6447 H   0  0  0  0  0
    1.7289    7.5708   -1.2645 H   0  0  0  0  0
   -0.0381    8.8045    0.0693 H   0  0  0  0  0
    1.1451    7.9698    1.0972 H   0  0  0  0  0
    0.3140    3.9883    0.5241 H   0  0  0  0  0
   -0.4982    4.4931   -0.9853 H   0  0  0  0  0
   -4.1046    5.4131    3.1771 H   0  0  0  0  0
   -5.4914    4.7873    4.4244 H   0  0  0  0  0
   -7.3416    4.4170    5.9855 H   0  0  0  0  0
   -6.2085    7.8665    8.2540 H   0  0  0  0  0
   -4.3281    8.2961    6.6963 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  3  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3422867

>  <PubChem CID>
118735951

>  <Formula>
C22H20FN5O2S

>  <Molecular Weight>
437.493000

>  <IUPAC Name>
N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC(=NN1)C(=O)N2CCC3=C(C2)SC(=C3C#N)NC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(C)C1=CC(=NN1)C(=O)N2CCC3=C(C2)SC(=C3C#N)NC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H20FN5O2S/c1-12(2)17-9-18(27-26-17)22(30)28-8-7-15-16(10-24)21(31-19(15)11-28)25-20(29)13-3-5-14(23)6-4-13/h3-6,9,12H,7-8,11H2,1-2H3,(H,25,29)(H,26,27)

>  <InChI Key>
AYTDGMQXZLONQR-UHFFFAOYSA-N

