
 CHEMBL1916229

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.4952    8.2560    4.2045 C   0  0  0  0  0
    2.9512    7.8386    4.2267 C   0  0  0  0  0
    3.3964    7.5572    2.8931 O   0  0  0  0  0
    3.3916    6.2481    2.5171 C   0  0  0  0  0
    2.9516    5.3416    3.2147 O   0  0  0  0  0
    3.9865    6.0512    1.2707 N   0  0  0  0  0
    4.4406    4.6928    0.9937 C   0  0  0  0  0
    4.8144    4.4622   -0.4673 C   0  0  0  0  0
    5.8093    5.5277   -0.9807 C   0  0  0  0  0
    5.0623    6.8682   -0.8261 C   0  0  0  0  0
    4.7119    7.1492    0.6317 C   0  0  0  0  0
    7.1186    5.5109   -0.2742 N   0  0  0  0  0
    7.7836    4.1976   -0.2500 C   0  0  0  0  0
    8.2873    3.7557   -1.6226 C   0  0  0  0  0
    9.2621    4.7755   -2.1971 C   0  0  0  0  0
    8.7166    6.2091   -2.1462 C   0  0  0  0  0
    8.0840    6.5192   -0.7665 C   0  0  0  0  0
    9.8125    7.1290   -2.4502 N   0  0  0  0  0
    9.6038    8.4094   -2.9127 C   0  0  0  0  0
    8.4960    8.8818   -3.1311 O   0  0  0  0  0
   10.8329    9.2336   -3.1065 C   0  0  0  0  0
   12.0781    8.6444   -3.3665 C   0  0  0  0  0
   13.2011    9.4518   -3.5192 C   0  0  0  0  0
   13.0979   10.8346   -3.4306 C   0  0  0  0  0
   11.8639   11.4326   -3.1976 C   0  0  0  0  0
   10.7280   10.6319   -3.0392 C   0  0  0  0  0
   14.1865   11.6020   -3.5736 F   0  0  0  0  0
   14.3889    8.8773   -3.7538 F   0  0  0  0  0
    1.1505    8.5108    5.2107 H   0  0  0  0  0
    0.8651    7.4542    3.8074 H   0  0  0  0  0
    1.3557    9.1258    3.5541 H   0  0  0  0  0
    3.1118    6.9912    4.9028 H   0  0  0  0  0
    3.5665    8.6637    4.6008 H   0  0  0  0  0
    3.6543    3.9845    1.2807 H   0  0  0  0  0
    5.2980    4.4945    1.6486 H   0  0  0  0  0
    5.1960    3.4454   -0.6055 H   0  0  0  0  0
    3.9007    4.5098   -1.0758 H   0  0  0  0  0
    5.9634    5.3504   -2.0519 H   0  0  0  0  0
    5.6266    7.7049   -1.2488 H   0  0  0  0  0
    4.1324    6.8228   -1.4105 H   0  0  0  0  0
    5.6152    7.3409    1.2226 H   0  0  0  0  0
    4.0975    8.0559    0.6755 H   0  0  0  0  0
    7.1437    3.4253    0.1861 H   0  0  0  0  0
    8.6372    4.2563    0.4397 H   0  0  0  0  0
    8.7921    2.7870   -1.5311 H   0  0  0  0  0
    7.4496    3.6077   -2.3131 H   0  0  0  0  0
   10.1991    4.7177   -1.6264 H   0  0  0  0  0
    9.5184    4.5088   -3.2296 H   0  0  0  0  0
    7.9505    6.3328   -2.9217 H   0  0  0  0  0
    8.8912    6.5906   -0.0230 H   0  0  0  0  0
    7.6497    7.5240   -0.7665 H   0  0  0  0  0
   10.7112    6.9112   -2.0416 H   0  0  0  0  0
   12.1968    7.5719   -3.4766 H   0  0  0  0  0
   11.7934   12.5149   -3.1405 H   0  0  0  0  0
    9.7608   11.0993   -2.8583 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  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  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916229

>  <PubChem CID>
57394608

>  <Formula>
C20H27F2N3O3

>  <Molecular Weight>
395.451000

>  <IUPAC Name>
ethyl 4-[(3R)-3-[(3,4-difluorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)N2CCCC(C2)NC(=O)C3=CC(=C(C=C3)F)F

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)N2CCC[C@H](C2)NC(=O)C3=CC(=C(C=C3)F)F

>  <InChI Std. ID>
InChI=1S/C20H27F2N3O3/c1-2-28-20(27)24-10-7-16(8-11-24)25-9-3-4-15(13-25)23-19(26)14-5-6-17(21)18(22)12-14/h5-6,12,15-16H,2-4,7-11,13H2,1H3,(H,23,26)/t15-/m1/s1

>  <InChI Key>
IJQXDFSCRFNWAM-OAHLLOKOSA-N

