
 CHEMBL3951108

 68 71  0  0  0  0  0  0  0  0999 V2000
   19.7787   -4.8031    4.2780 C   0  0  0  0  0
   19.2239   -4.2150    3.0188 C   0  0  0  0  0
   19.8939   -4.4565    1.8660 N   0  0  0  0  0
   19.3796   -3.8788    0.7510 C   0  0  0  0  0
   18.2316   -3.0994    0.7786 C   0  0  0  0  0
   17.5330   -2.8637    1.9251 N   0  0  0  0  0
   18.0725   -3.4269    3.0374 C   0  0  0  0  0
   17.7397   -2.4814   -0.4831 C   0  0  0  0  0
   18.4681   -2.5028   -1.4684 O   0  0  0  0  0
   16.4549   -1.9677   -0.4121 N   0  0  0  0  0
   15.7467   -1.3238   -1.4490 C   0  0  0  0  0
   16.3582   -0.8717   -2.6208 C   0  0  0  0  0
   15.6122   -0.2436   -3.6187 C   0  0  0  0  0
   14.2411   -0.0714   -3.4604 C   0  0  0  0  0
   13.5973   -0.5161   -2.2952 C   0  0  0  0  0
   14.3676   -1.1258   -1.2851 C   0  0  0  0  0
   12.0854   -0.3392   -2.1290 C   0  0  0  0  0
   11.8290    1.1629   -1.8971 C   0  0  0  0  0
   11.3367   -0.9074   -3.2871 N   0  0  0  0  0
    9.9126   -0.5471   -3.2890 C   0  0  0  0  0
    9.2175   -1.0578   -4.5537 C   0  0  0  0  0
    9.3511   -2.5735   -4.7160 C   0  0  0  0  0
   10.8173   -2.9828   -4.5684 C   0  0  0  0  0
   11.4780   -2.3798   -3.3252 C   0  0  0  0  0
    8.4310   -3.3323   -3.7563 C   0  0  0  0  0
    8.8327   -4.1318   -2.9188 O   0  0  0  0  0
    7.0954   -3.0387   -3.9417 N   0  0  0  0  0
    6.0264   -3.7039   -3.2047 C   0  0  0  0  0
    4.8882   -2.7174   -2.9153 C   0  0  0  0  0
    4.1066   -2.3311   -4.1712 C   0  0  0  0  0
    3.6065   -3.5585   -4.9264 C   0  0  0  0  0
    4.7320   -4.5431   -5.2317 C   0  0  0  0  0
    5.5108   -4.9281   -3.9728 C   0  0  0  0  0
   20.6014   -5.4909    4.0544 H   0  0  0  0  0
   19.0062   -5.3650    4.8115 H   0  0  0  0  0
   20.1633   -4.0109    4.9273 H   0  0  0  0  0
   19.9204   -4.0689   -0.1703 H   0  0  0  0  0
   17.5490   -3.2204    3.9660 H   0  0  0  0  0
   15.9687   -2.1371    0.4636 H   0  0  0  0  0
   17.4260   -0.9772   -2.7829 H   0  0  0  0  0
   16.1047    0.1049   -4.5224 H   0  0  0  0  0
   13.6660    0.4003   -4.2546 H   0  0  0  0  0
   13.8744   -1.4742   -0.3809 H   0  0  0  0  0
   11.7651   -0.8606   -1.2163 H   0  0  0  0  0
   11.9841    1.7477   -2.8117 H   0  0  0  0  0
   12.5039    1.5657   -1.1324 H   0  0  0  0  0
   10.8091    1.3466   -1.5439 H   0  0  0  0  0
    9.7883    0.5406   -3.2988 H   0  0  0  0  0
    9.4072   -0.9278   -2.3924 H   0  0  0  0  0
    8.1679   -0.7436   -4.5334 H   0  0  0  0  0
    9.6649   -0.5677   -5.4289 H   0  0  0  0  0
    9.0231   -2.8533   -5.7265 H   0  0  0  0  0
   10.9137   -4.0748   -4.5387 H   0  0  0  0  0
   11.3678   -2.6461   -5.4572 H   0  0  0  0  0
   11.0595   -2.8296   -2.4164 H   0  0  0  0  0
   12.5350   -2.6662   -3.3622 H   0  0  0  0  0
    6.8405   -2.5285   -4.7769 H   0  0  0  0  0
    6.4412   -4.0446   -2.2484 H   0  0  0  0  0
    5.2844   -1.8110   -2.4416 H   0  0  0  0  0
    4.1956   -3.1745   -2.1971 H   0  0  0  0  0
    3.2551   -1.7000   -3.8919 H   0  0  0  0  0
    4.7386   -1.7265   -4.8326 H   0  0  0  0  0
    2.8362   -4.0616   -4.3293 H   0  0  0  0  0
    3.1288   -3.2445   -5.8616 H   0  0  0  0  0
    4.3126   -5.4450   -5.6922 H   0  0  0  0  0
    5.4142   -4.1021   -5.9684 H   0  0  0  0  0
    4.8501   -5.5074   -3.3151 H   0  0  0  0  0
    6.3426   -5.5874   -4.2476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 43  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3951108

>  <PubChem CID>
118521876

>  <Formula>
C26H35N5O2

>  <Molecular Weight>
449.599000

>  <IUPAC Name>
N-[3-[1-[4-(cyclohexylcarbamoyl)piperidin-1-yl]ethyl]phenyl]-5-methylpyrazine-2-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC=C(N=C1)C(=O)NC2=CC=CC(=C2)C(C)N3CCC(CC3)C(=O)NC4CCCCC4

>  <Isomeric SMILES>
CC1=NC=C(N=C1)C(=O)NC2=CC=CC(=C2)C(C)N3CCC(CC3)C(=O)NC4CCCCC4

>  <InChI Std. ID>
InChI=1S/C26H35N5O2/c1-18-16-28-24(17-27-18)26(33)30-23-10-6-7-21(15-23)19(2)31-13-11-20(12-14-31)25(32)29-22-8-4-3-5-9-22/h6-7,10,15-17,19-20,22H,3-5,8-9,11-14H2,1-2H3,(H,29,32)(H,30,33)

>  <InChI Key>
AFPRTCLJDCXSLL-UHFFFAOYSA-N

