
 CHEMBL1916233

 59 61  0  0  0  0  0  0  0  0999 V2000
    2.2945    7.8648    4.8314 C   0  0  0  0  0
    1.5283    7.6102    3.5465 C   0  0  0  0  0
    2.4441    7.3357    2.4788 O   0  0  0  0  0
    2.8145    6.0376    2.3193 C   0  0  0  0  0
    2.4042    5.1211    3.0249 O   0  0  0  0  0
    3.7119    5.8662    1.2673 N   0  0  0  0  0
    4.3599    4.5703    1.1390 C   0  0  0  0  0
    4.8271    4.3036   -0.2888 C   0  0  0  0  0
    5.7341    5.4386   -0.8228 C   0  0  0  0  0
    4.8824    6.7218   -0.7432 C   0  0  0  0  0
    4.4032    7.0102    0.6761 C   0  0  0  0  0
    7.0337    5.5406   -0.1040 N   0  0  0  0  0
    7.8027    4.2840   -0.0822 C   0  0  0  0  0
    8.2294    3.8332   -1.4769 C   0  0  0  0  0
    9.0565    4.8989   -2.1854 C   0  0  0  0  0
    8.5442    6.3409   -2.0160 C   0  0  0  0  0
    7.9305    6.6012   -0.6174 C   0  0  0  0  0
    9.6716    7.2450   -2.2641 N   0  0  0  0  0
    9.5519    8.5114   -2.7845 C   0  0  0  0  0
    8.4937    9.0099   -3.1409 O   0  0  0  0  0
   10.8418    9.2441   -2.9530 C   0  0  0  0  0
   11.8879    9.1117   -2.0321 C   0  0  0  0  0
   13.1050    9.7594   -2.2625 C   0  0  0  0  0
   13.2851   10.5586   -3.3939 C   0  0  0  0  0
   12.2347   10.7069   -4.3019 C   0  0  0  0  0
   11.0137   10.0562   -4.0782 C   0  0  0  0  0
   14.5276   11.1184   -3.5036 O   0  0  0  0  0
   14.6742   12.1679   -4.4522 C   0  0  0  0  0
    1.6146    8.1549    5.6385 H   0  0  0  0  0
    3.0331    8.6596    4.6884 H   0  0  0  0  0
    2.8447    6.9707    5.1420 H   0  0  0  0  0
    0.9746    8.5142    3.2663 H   0  0  0  0  0
    0.7934    6.8087    3.6669 H   0  0  0  0  0
    3.6670    3.7761    1.4440 H   0  0  0  0  0
    5.2006    4.5483    1.8421 H   0  0  0  0  0
    5.3119    3.3241   -0.3513 H   0  0  0  0  0
    3.9445    4.2269   -0.9384 H   0  0  0  0  0
    5.9165    5.2419   -1.8861 H   0  0  0  0  0
    5.4091    7.5898   -1.1494 H   0  0  0  0  0
    4.0010    6.5902   -1.3874 H   0  0  0  0  0
    5.2425    7.2627    1.3321 H   0  0  0  0  0
    3.7405    7.8804    0.6479 H   0  0  0  0  0
    7.2537    3.4864    0.4266 H   0  0  0  0  0
    8.6988    4.4273    0.5386 H   0  0  0  0  0
    8.8257    2.9166   -1.3950 H   0  0  0  0  0
    7.3563    3.5709   -2.0843 H   0  0  0  0  0
   10.0834    4.8249   -1.8040 H   0  0  0  0  0
    9.1220    4.6622   -3.2552 H   0  0  0  0  0
    7.7734    6.5390   -2.7719 H   0  0  0  0  0
    8.7500    6.7158    0.1073 H   0  0  0  0  0
    7.4404    7.5807   -0.5988 H   0  0  0  0  0
   10.5933    6.9112   -2.0178 H   0  0  0  0  0
   11.7718    8.5248   -1.1259 H   0  0  0  0  0
   13.9196    9.6486   -1.5498 H   0  0  0  0  0
   12.3369   11.3069   -5.1999 H   0  0  0  0  0
   10.2035   10.1680   -4.7966 H   0  0  0  0  0
   15.6899   12.5641   -4.3566 H   0  0  0  0  0
   13.9755   12.9856   -4.2442 H   0  0  0  0  0
   14.5580   11.7979   -5.4754 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 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916233

>  <PubChem CID>
46872061

>  <Formula>
C21H31N3O4

>  <Molecular Weight>
389.496000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H31N3O4/c1-3-28-21(26)23-13-10-18(11-14-23)24-12-4-5-17(15-24)22-20(25)16-6-8-19(27-2)9-7-16/h6-9,17-18H,3-5,10-15H2,1-2H3,(H,22,25)/t17-/m1/s1

>  <InChI Key>
PJYBLQXVAYMXHC-QGZVFWFLSA-N

