
 CHEMBL3422865

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9430    6.8353   -6.3725 C   0  0  0  0  0
    4.5161    8.0506   -5.5496 C   0  0  0  0  0
    3.9457    9.1442   -6.4562 C   0  0  0  0  0
    3.5496    7.6451   -4.4801 C   0  0  0  0  0
    3.7294    7.3598   -3.1433 C   0  0  0  0  0
    2.4391    7.0455   -2.6352 C   0  0  0  0  0
    1.5264    7.0785   -3.6267 N   0  0  0  0  0
    2.2182    7.4446   -4.7116 N   0  0  0  0  0
    2.1174    6.6440   -1.2493 C   0  0  0  0  0
    2.9436    6.0187   -0.5813 O   0  0  0  0  0
    0.8585    6.9740   -0.7157 N   0  0  0  0  0
   -0.1301    7.8035   -1.4284 C   0  0  0  0  0
   -1.0286    8.6234   -0.4937 C   0  0  0  0  0
   -1.5154    7.7936    0.6464 C   0  0  0  0  0
   -0.8447    6.6427    1.0114 C   0  0  0  0  0
    0.3897    6.0977    0.3627 C   0  0  0  0  0
   -1.6152    5.8376    2.3013 S   0  0  0  0  0
   -2.7363    7.1068    2.4893 C   0  0  0  0  0
   -2.6427    8.0539    1.4922 C   0  0  0  0  0
   -3.5726    9.1232    1.2744 C   0  0  0  0  0
   -4.3303    9.9625    0.9915 N   0  0  0  0  0
   -3.5409    6.9616    3.5984 N   0  0  0  0  0
   -3.9383    8.0641    4.3318 C   0  0  0  0  0
   -3.5892    9.2213    4.1337 O   0  0  0  0  0
   -4.7731    7.7558    5.5172 C   0  0  0  0  0
   -5.7919    6.7979    5.4535 C   0  0  0  0  0
   -6.5742    6.5473    6.5816 C   0  0  0  0  0
   -6.3377    7.2465    7.7666 C   0  0  0  0  0
   -5.3259    8.2052    7.8275 C   0  0  0  0  0
   -4.5473    8.4670    6.7009 C   0  0  0  0  0
    5.4158    6.0792   -5.7355 H   0  0  0  0  0
    5.6638    7.1215   -7.1455 H   0  0  0  0  0
    4.0862    6.3624   -6.8663 H   0  0  0  0  0
    5.4102    8.4612   -5.0622 H   0  0  0  0  0
    3.0827    8.7884   -7.0307 H   0  0  0  0  0
    4.7005    9.4849   -7.1728 H   0  0  0  0  0
    3.6212   10.0118   -5.8708 H   0  0  0  0  0
    4.6579    7.3767   -2.5881 H   0  0  0  0  0
    1.7150    7.5397   -5.5876 H   0  0  0  0  0
   -0.7348    7.1277   -2.0448 H   0  0  0  0  0
    0.3743    8.5207   -2.0814 H   0  0  0  0  0
   -1.8633    9.0381   -1.0692 H   0  0  0  0  0
   -0.4569    9.4660   -0.0847 H   0  0  0  0  0
    1.1868    5.9738    1.1048 H   0  0  0  0  0
    0.1801    5.1175   -0.0827 H   0  0  0  0  0
   -3.5108    6.0662    4.0708 H   0  0  0  0  0
   -6.0072    6.2714    4.5275 H   0  0  0  0  0
   -7.3790    5.8176    6.5348 H   0  0  0  0  0
   -6.9528    7.0536    8.6425 H   0  0  0  0  0
   -5.1498    8.7559    8.7483 H   0  0  0  0  0
   -3.7671    9.2246    6.7441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 39  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 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  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 44  1  0  0  0
 16 45  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 46  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 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  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>
CHEMBL3422865

>  <PubChem CID>
118735949

>  <Formula>
C22H21N5O2S

>  <Molecular Weight>
419.503000

>  <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]benzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H21N5O2S/c1-13(2)17-10-18(26-25-17)22(29)27-9-8-15-16(11-23)21(30-19(15)12-27)24-20(28)14-6-4-3-5-7-14/h3-7,10,13H,8-9,12H2,1-2H3,(H,24,28)(H,25,26)

>  <InChI Key>
AVJMAVQUNBMJAO-UHFFFAOYSA-N

