
 CHEMBL2419495

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.4615   -1.0583   -0.3460 C   0  0  0  0  0
    3.1218   -0.2704    0.9049 C   0  0  0  0  0
    3.3480    1.1287    0.6755 O   0  0  0  0  0
    4.6157    1.5650    0.8830 C   0  0  0  0  0
    5.5504    0.8846    1.2662 O   0  0  0  0  0
    4.6907    3.0180    0.5840 C   0  0  0  0  0
    5.6887    3.8221    1.1282 C   0  0  0  0  0
    5.7596    5.1553    0.8648 N   0  0  0  0  0
    4.8641    5.7421    0.0336 C   0  0  0  0  0
    3.8423    4.9935   -0.5532 C   0  0  0  0  0
    3.7601    3.6237   -0.2716 C   0  0  0  0  0
    2.8700    5.5884   -1.4179 C   0  0  0  0  0
    2.0663    6.0188   -2.1380 N   0  0  0  0  0
    5.0172    7.1288   -0.2479 N   0  0  0  0  0
    5.8338    7.2658   -1.4719 C   0  0  0  0  0
    6.0626    8.7422   -1.8038 C   0  0  0  0  0
    6.5891    9.5552   -0.6183 C   0  0  0  0  0
    5.7293    9.3135    0.6251 C   0  0  0  0  0
    5.5841    7.8217    0.9234 C   0  0  0  0  0
    8.0494    9.2448   -0.3002 C   0  0  0  0  0
    8.4958    8.1102   -0.2387 O   0  0  0  0  0
    8.8247   10.3661    0.0235 N   0  0  0  0  0
   10.4473   10.3238    0.4069 S   0  0  0  0  0
   11.1112    9.3871   -0.4717 O   0  0  0  0  0
   10.8324   11.7205    0.4296 O   0  0  0  0  0
   10.4168    9.6893    2.0948 C   0  0  0  0  0
   11.8284    9.6108    2.6099 C   0  0  0  0  0
   12.4423   10.7380    3.1702 C   0  0  0  0  0
   13.7569   10.7036    3.6190 C   0  0  0  0  0
   14.4686    9.5179    3.5141 C   0  0  0  0  0
   13.8854    8.3763    2.9727 C   0  0  0  0  0
   12.5659    8.4209    2.5167 C   0  0  0  0  0
   15.7368    9.4692    3.9421 F   0  0  0  0  0
   11.7470   11.8768    3.2926 F   0  0  0  0  0
    6.7594    3.3093    2.0464 C   0  0  0  0  0
    3.2141   -2.1157   -0.2189 H   0  0  0  0  0
    4.5269   -0.9751   -0.5839 H   0  0  0  0  0
    2.9122   -0.6657   -1.2081 H   0  0  0  0  0
    3.6855   -0.6290    1.7739 H   0  0  0  0  0
    2.0586   -0.3876    1.1384 H   0  0  0  0  0
    2.9685    3.0332   -0.7303 H   0  0  0  0  0
    5.3148    6.8127   -2.3267 H   0  0  0  0  0
    6.7922    6.7433   -1.3714 H   0  0  0  0  0
    6.7435    8.8227   -2.6589 H   0  0  0  0  0
    5.1044    9.1776   -2.1207 H   0  0  0  0  0
    6.5251   10.6172   -0.8883 H   0  0  0  0  0
    6.1641    9.8169    1.4969 H   0  0  0  0  0
    4.7348    9.7486    0.4638 H   0  0  0  0  0
    6.5598    7.4153    1.2163 H   0  0  0  0  0
    4.9099    7.7077    1.7822 H   0  0  0  0  0
    8.4479   11.3094   -0.0051 H   0  0  0  0  0
    9.9459    8.7022    2.0881 H   0  0  0  0  0
    9.8113   10.3683    2.7037 H   0  0  0  0  0
   14.2197   11.5879    4.0408 H   0  0  0  0  0
   14.4657    7.4611    2.9003 H   0  0  0  0  0
   12.1251    7.5267    2.0783 H   0  0  0  0  0
    6.3185    2.8585    2.9404 H   0  0  0  0  0
    7.4072    4.1293    2.3772 H   0  0  0  0  0
    7.3962    2.5835    1.5323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  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 35  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 41  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 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 51  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 52  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 35 57  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2419495

>  <PubChem CID>
24968874

>  <Formula>
C23H24F2N4O5S

>  <Molecular Weight>
506.525000

>  <IUPAC Name>
ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C23H24F2N4O5S/c1-3-34-23(31)19-10-17(12-26)21(27-14(19)2)29-8-6-15(7-9-29)22(30)28-35(32,33)13-16-4-5-18(24)11-20(16)25/h4-5,10-11,15H,3,6-9,13H2,1-2H3,(H,28,30)

>  <InChI Key>
AHQASDPCJPXGHL-UHFFFAOYSA-N

