
 CHEMBL1097065

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.0128    3.7883   -1.7610 C   0  0  0  0  0
    4.2017    3.6110   -0.2763 C   0  0  0  0  0
    4.4973    4.5674    0.4385 O   0  0  0  0  0
    4.0109    2.3463    0.2291 N   0  0  0  0  0
    4.2186    2.0775    1.6485 C   0  0  0  0  0
    4.0178    0.5652    1.8055 C   0  0  0  0  0
    3.0585    0.2486    0.6547 C   0  0  0  0  0
    3.5660    1.1420   -0.4877 C   0  0  0  0  0
    4.7210    0.4722   -1.2936 C   0  0  0  0  0
    5.8704    0.9218   -1.2254 O   0  0  0  0  0
    4.4293   -0.6360   -2.1103 N   0  0  0  0  0
    5.5913   -1.4276   -2.5246 C   0  0  0  0  0
    5.4569   -2.2732   -3.7890 C   0  0  0  0  0
    4.4549   -3.4194   -3.6442 C   0  0  0  0  0
    3.0442   -3.0988   -3.9207 N   0  0  0  0  0
    2.6780   -1.7125   -3.5828 C   0  0  0  0  0
    3.1033   -1.2660   -2.1743 C   0  0  0  0  0
    2.7372   -3.3674   -5.3376 C   0  0  0  0  0
    2.5842   -4.9015   -5.5504 C   0  0  0  0  0
    1.3670   -4.5738   -6.4397 C   0  0  0  0  0
    1.2074   -3.2895   -5.6010 C   0  0  0  0  0
    5.2147   -0.1793    1.5514 O   0  0  0  0  0
    6.1628   -0.0534    2.5398 C   0  0  0  0  0
    7.4841   -0.1927    2.1486 C   0  0  0  0  0
    8.4702   -0.0927    3.1230 C   0  0  0  0  0
    8.0963    0.1226    4.4452 C   0  0  0  0  0
    6.7450    0.2348    4.7370 C   0  0  0  0  0
    5.7641    0.1532    3.8121 N   0  0  0  0  0
    4.7653    3.2184   -2.3104 H   0  0  0  0  0
    4.1331    4.8466   -2.0136 H   0  0  0  0  0
    3.0078    3.4836   -2.0614 H   0  0  0  0  0
    3.4501    2.6313    2.1987 H   0  0  0  0  0
    5.2069    2.4372    1.9472 H   0  0  0  0  0
    3.5705    0.2806    2.7645 H   0  0  0  0  0
    3.0555   -0.8179    0.4229 H   0  0  0  0  0
    2.0407    0.5519    0.9299 H   0  0  0  0  0
    2.7687    1.4197   -1.1828 H   0  0  0  0  0
    5.8520   -2.0693   -1.6728 H   0  0  0  0  0
    6.4475   -0.7595   -2.6749 H   0  0  0  0  0
    5.2324   -1.6478   -4.6606 H   0  0  0  0  0
    6.4414   -2.7178   -3.9870 H   0  0  0  0  0
    4.7895   -4.2492   -4.2798 H   0  0  0  0  0
    4.5121   -3.8223   -2.6247 H   0  0  0  0  0
    3.0454   -0.9973   -4.3304 H   0  0  0  0  0
    1.5834   -1.6455   -3.6052 H   0  0  0  0  0
    2.3461   -0.5561   -1.8359 H   0  0  0  0  0
    3.0871   -2.1031   -1.4663 H   0  0  0  0  0
    3.3570   -2.8553   -6.0835 H   0  0  0  0  0
    2.3183   -5.4838   -4.6585 H   0  0  0  0  0
    3.4134   -5.3988   -6.0609 H   0  0  0  0  0
    1.6210   -4.3906   -7.4898 H   0  0  0  0  0
    0.5349   -5.2804   -6.3895 H   0  0  0  0  0
    0.8682   -2.4093   -6.1543 H   0  0  0  0  0
    0.5568   -3.4338   -4.7294 H   0  0  0  0  0
    7.7338   -0.3501    1.1049 H   0  0  0  0  0
    9.5181   -0.1776    2.8514 H   0  0  0  0  0
    8.8401    0.2034    5.2298 H   0  0  0  0  0
    6.4068    0.3980    5.7562 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
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 27 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1097065

>  <PubChem CID>
44598903

>  <Formula>
C21H30N4O3

>  <Molecular Weight>
386.496000

>  <IUPAC Name>
1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-2-yloxypyrrolidin-1-yl]ethanone

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)N1CC(CC1C(=O)N2CCCN(CC2)C3CCC3)OC4=CC=CC=N4

>  <Isomeric SMILES>
CC(=O)N1C[C@H](C[C@@H]1C(=O)N2CCCN(CC2)C3CCC3)OC4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C21H30N4O3/c1-16(26)25-15-18(28-20-8-2-3-9-22-20)14-19(25)21(27)24-11-5-10-23(12-13-24)17-6-4-7-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19+/m0/s1

>  <InChI Key>
AIJVNDQEJSKHQU-RBUKOAKNSA-N

