
 CHEMBL102918

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.1778    2.9191    3.8993 C   0  0  0  0  0
    1.5124    2.2329    3.8360 C   0  0  0  0  0
    2.2016    2.0303    2.6289 C   0  0  0  0  0
    3.4510    1.3848    2.7117 C   0  0  0  0  0
    3.9575    0.9714    3.9379 C   0  0  0  0  0
    3.2052    1.2226    5.0661 C   0  0  0  0  0
    2.0103    1.8461    5.0401 N   0  0  0  0  0
    1.6068    2.4353    1.2786 C   0  0  0  0  0
    2.6340    2.9714    0.3360 C   0  0  0  0  0
    3.4217    3.3782   -0.4152 N   0  0  0  0  0
    0.7511    1.3599    0.7093 N   0  0  0  0  0
    1.4639    0.1341    0.3212 C   0  0  0  0  0
    0.4994   -0.9571   -0.1817 C   0  0  0  0  0
   -0.3944   -0.4935   -1.2447 N   0  0  0  0  0
   -0.2984    0.9227   -1.5928 C   0  0  0  0  0
   -0.1545    1.8405   -0.3578 C   0  0  0  0  0
   -1.1007   -1.3408   -2.0828 C   0  0  0  0  0
   -1.6178   -0.9368   -3.1278 O   0  0  0  0  0
   -1.2565   -2.7959   -1.6801 C   0  0  0  0  0
   -2.3640   -2.9817   -0.6342 C   0  0  0  0  0
   -3.7396   -2.5642   -1.1298 C   0  0  0  0  0
   -4.4745   -1.6038   -0.4172 C   0  0  0  0  0
   -5.7365   -1.2026   -0.8584 C   0  0  0  0  0
   -6.2830   -1.7606   -2.0117 C   0  0  0  0  0
   -5.5705   -2.7225   -2.7239 C   0  0  0  0  0
   -4.3077   -3.1241   -2.2858 C   0  0  0  0  0
   -2.4273   -4.3719   -0.1858 N   0  0  0  0  0
   -1.5543   -4.8778    0.7514 C   0  0  0  0  0
   -0.6625   -4.2210    1.2703 O   0  0  0  0  0
   -1.7746   -6.2998    1.1342 C   0  0  0  0  0
   -2.1918   -7.2519    0.1950 C   0  0  0  0  0
   -2.3823   -8.5797    0.5841 C   0  0  0  0  0
   -2.1553   -8.9589    1.9079 C   0  0  0  0  0
   -1.7290   -8.0154    2.8425 C   0  0  0  0  0
   -1.5311   -6.6879    2.4566 C   0  0  0  0  0
   -0.5467    2.4272    3.2442 H   0  0  0  0  0
    0.2805    3.9704    3.6142 H   0  0  0  0  0
   -0.2253    2.8902    4.9181 H   0  0  0  0  0
    4.0369    1.1787    1.8165 H   0  0  0  0  0
    4.9113    0.4613    4.0079 H   0  0  0  0  0
    3.5502    0.9190    6.0493 H   0  0  0  0  0
    0.9494    3.2918    1.4773 H   0  0  0  0  0
    2.0052   -0.2933    1.1700 H   0  0  0  0  0
    2.2011    0.3490   -0.4632 H   0  0  0  0  0
    1.0901   -1.7993   -0.5551 H   0  0  0  0  0
   -0.1243   -1.3155    0.6436 H   0  0  0  0  0
    0.5779    1.0312   -2.2441 H   0  0  0  0  0
   -1.1745    1.2323   -2.1739 H   0  0  0  0  0
    0.1259    2.8372   -0.7209 H   0  0  0  0  0
   -1.1441    1.9528    0.1022 H   0  0  0  0  0
   -0.3030   -3.1909   -1.3179 H   0  0  0  0  0
   -1.4652   -3.3744   -2.5890 H   0  0  0  0  0
   -2.1163   -2.3784    0.2473 H   0  0  0  0  0
   -4.0644   -1.1531    0.4843 H   0  0  0  0  0
   -6.2904   -0.4489   -0.3049 H   0  0  0  0  0
   -7.2615   -1.4410   -2.3598 H   0  0  0  0  0
   -5.9930   -3.1523   -3.6283 H   0  0  0  0  0
   -3.7658   -3.8680   -2.8650 H   0  0  0  0  0
   -3.2374   -4.9147   -0.4531 H   0  0  0  0  0
   -2.3446   -6.9812   -0.8462 H   0  0  0  0  0
   -2.6986   -9.3215   -0.1452 H   0  0  0  0  0
   -2.3028   -9.9936    2.2087 H   0  0  0  0  0
   -1.5466   -8.3150    3.8722 H   0  0  0  0  0
   -1.1939   -5.9566    3.1882 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL102918

>  <PubChem CID>
10344522

>  <Formula>
C28H29N5O2

>  <Molecular Weight>
467.573000

>  <IUPAC Name>
N-[3-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H29N5O2/c1-21-24(13-8-14-30-21)26(20-29)32-15-17-33(18-16-32)27(34)19-25(22-9-4-2-5-10-22)31-28(35)23-11-6-3-7-12-23/h2-14,25-26H,15-19H2,1H3,(H,31,35)

>  <InChI Key>
BXCOOIWGIWUNQX-UHFFFAOYSA-N

