
 CHEMBL3288128

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.8444   -2.0250    0.2542 C   0  0  0  0  0
    4.6233   -1.0312    1.0986 C   0  0  0  0  0
    4.6644    0.3507    0.4447 C   0  0  0  0  0
    5.4337    1.3547    1.2889 C   0  0  0  0  0
    5.9050    1.0379    2.3778 O   0  0  0  0  0
    5.6090    2.7502    0.7681 C   0  0  0  0  0
    6.3627    3.7032    1.4539 C   0  0  0  0  0
    6.5245    4.9672    0.9794 N   0  0  0  0  0
    5.9469    5.3612   -0.1770 C   0  0  0  0  0
    5.1846    4.4641   -0.9199 C   0  0  0  0  0
    5.0178    3.1539   -0.4390 C   0  0  0  0  0
    4.5679    4.8414   -2.1545 C   0  0  0  0  0
    4.0652    5.0805   -3.1736 N   0  0  0  0  0
    6.2031    6.6885   -0.6313 N   0  0  0  0  0
    7.4312    6.6462   -1.4445 C   0  0  0  0  0
    7.8538    8.0528   -1.8658 C   0  0  0  0  0
    8.0508    8.9567   -0.6467 C   0  0  0  0  0
    6.7404    8.9982    0.1460 C   0  0  0  0  0
    6.2501    7.6026    0.5353 C   0  0  0  0  0
    9.2412    8.4774    0.1884 C   0  0  0  0  0
    9.1294    7.9159    1.2662 O   0  0  0  0  0
   10.4920    8.6647   -0.4169 N   0  0  0  0  0
   11.9525    8.2341    0.2707 S   0  0  0  0  0
   12.9311    8.7214   -0.6821 O   0  0  0  0  0
   11.9594    8.6863    1.6437 O   0  0  0  0  0
   11.8971    6.4341    0.1735 C   0  0  0  0  0
   13.1429    5.8509    0.7893 C   0  0  0  0  0
   13.1156    5.3608    2.1018 C   0  0  0  0  0
   14.2628    4.8127    2.6809 C   0  0  0  0  0
   15.4631    4.7552    1.9651 C   0  0  0  0  0
   15.4912    5.2333    0.6511 C   0  0  0  0  0
   14.3431    5.7793    0.0688 C   0  0  0  0  0
   16.6850    4.1518    2.5924 C   0  0  0  0  0
    7.0660    3.4547    2.7566 C   0  0  0  0  0
    3.8260   -3.0041    0.7430 H   0  0  0  0  0
    4.3034   -2.1454   -0.7321 H   0  0  0  0  0
    2.8102   -1.6946    0.1154 H   0  0  0  0  0
    5.6437   -1.4045    1.2486 H   0  0  0  0  0
    4.1623   -0.9621    2.0914 H   0  0  0  0  0
    3.6401    0.7172    0.3160 H   0  0  0  0  0
    5.1514    0.2696   -0.5335 H   0  0  0  0  0
    4.4163    2.4657   -1.0280 H   0  0  0  0  0
    7.2558    6.0634   -2.3578 H   0  0  0  0  0
    8.2543    6.1605   -0.9036 H   0  0  0  0  0
    8.7717    7.9925   -2.4614 H   0  0  0  0  0
    7.0830    8.4875   -2.5157 H   0  0  0  0  0
    8.2828    9.9759   -0.9808 H   0  0  0  0  0
    6.8585    9.6057    1.0512 H   0  0  0  0  0
    5.9707    9.4872   -0.4656 H   0  0  0  0  0
    6.8820    7.2265    1.3456 H   0  0  0  0  0
    5.2368    7.6970    0.9481 H   0  0  0  0  0
   10.5957    9.1393   -1.3087 H   0  0  0  0  0
   11.8232    6.1562   -0.8833 H   0  0  0  0  0
   11.0024    6.0821    0.6943 H   0  0  0  0  0
   12.2007    5.4063    2.6904 H   0  0  0  0  0
   14.2151    4.4380    3.7012 H   0  0  0  0  0
   16.4118    5.1927    0.0726 H   0  0  0  0  0
   14.4023    6.1568   -0.9505 H   0  0  0  0  0
   17.5938    4.4451    2.0565 H   0  0  0  0  0
   16.6125    3.0599    2.5818 H   0  0  0  0  0
   16.7931    4.4930    3.6275 H   0  0  0  0  0
    6.3462    3.2210    3.5463 H   0  0  0  0  0
    7.6128    4.3504    3.0744 H   0  0  0  0  0
    7.8013    2.6511    2.6560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 42  1  0  0  0
 12 13  3  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 19  1  0  0  0
 18 48  1  0  0  0
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 19 50  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3288128

>  <PubChem CID>
68556579

>  <Formula>
C25H30N4O4S

>  <Molecular Weight>
482.599000

>  <IUPAC Name>
1-(5-butanoyl-3-cyano-6-methylpyridin-2-yl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=C(C=C3)C)C

>  <Isomeric SMILES>
CCCC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=C(C=C3)C)C

>  <InChI Std. ID>
InChI=1S/C25H30N4O4S/c1-4-5-23(30)22-14-21(15-26)24(27-18(22)3)29-12-10-20(11-13-29)25(31)28-34(32,33)16-19-8-6-17(2)7-9-19/h6-9,14,20H,4-5,10-13,16H2,1-3H3,(H,28,31)

>  <InChI Key>
ASNANLLWWPHWLI-UHFFFAOYSA-N

