
 CHEMBL1916225

 58 60  0  0  0  0  0  0  0  0999 V2000
    2.5846    4.8895    5.3551 C   0  0  0  0  0
    1.6913    4.8666    4.1296 C   0  0  0  0  0
    2.4983    4.7458    2.9501 O   0  0  0  0  0
    2.8917    5.9084    2.3618 C   0  0  0  0  0
    2.5685    7.0211    2.7670 O   0  0  0  0  0
    3.7079    5.6887    1.2541 N   0  0  0  0  0
    4.3402    4.3886    1.0429 C   0  0  0  0  0
    4.7791    4.1860   -0.4041 C   0  0  0  0  0
    5.6820    5.3382   -0.9010 C   0  0  0  0  0
    4.8230    6.6143   -0.7601 C   0  0  0  0  0
    4.3822    6.8486    0.6825 C   0  0  0  0  0
    6.9818    5.4275   -0.1813 N   0  0  0  0  0
    7.7507    4.1706   -0.1516 C   0  0  0  0  0
    8.2902    3.7612   -1.5215 C   0  0  0  0  0
    9.1848    4.8508   -2.0998 C   0  0  0  0  0
    8.5242    6.2348   -2.0580 C   0  0  0  0  0
    7.8685    6.5040   -0.6806 C   0  0  0  0  0
    9.5353    7.2447   -2.3678 N   0  0  0  0  0
    9.2285    8.4412   -2.9830 C   0  0  0  0  0
    8.0958    8.7387   -3.3378 O   0  0  0  0  0
   10.3889    9.3693   -3.1911 C   0  0  0  0  0
   10.2354   10.7722   -3.1479 C   0  0  0  0  0
   11.3616   11.5853   -3.3739 C   0  0  0  0  0
   12.6058   11.0165   -3.6253 C   0  0  0  0  0
   12.7637    9.6402   -3.6743 C   0  0  0  0  0
   11.6564    8.8166   -3.4670 C   0  0  0  0  0
   13.6651   11.8091   -3.8327 F   0  0  0  0  0
    8.9103   11.4358   -2.8920 C   0  0  0  0  0
    1.9885    4.9049    6.2716 H   0  0  0  0  0
    3.2377    5.7679    5.3452 H   0  0  0  0  0
    3.2357    4.0091    5.3718 H   0  0  0  0  0
    1.0380    5.7460    4.0916 H   0  0  0  0  0
    1.0414    3.9856    4.1643 H   0  0  0  0  0
    3.6492    3.5834    1.3146 H   0  0  0  0  0
    5.1932    4.3232    1.7295 H   0  0  0  0  0
    5.2563    3.2083   -0.5236 H   0  0  0  0  0
    3.8827    4.1451   -1.0386 H   0  0  0  0  0
    5.8635    5.1761   -1.9702 H   0  0  0  0  0
    5.3338    7.5001   -1.1483 H   0  0  0  0  0
    3.9264    6.5006   -1.3857 H   0  0  0  0  0
    5.2408    7.0825    1.3225 H   0  0  0  0  0
    3.7108    7.7142    0.7162 H   0  0  0  0  0
    7.1745    3.3523    0.2898 H   0  0  0  0  0
    8.5968    4.3000    0.5377 H   0  0  0  0  0
    8.8670    2.8340   -1.4251 H   0  0  0  0  0
    7.4674    3.5454   -2.2125 H   0  0  0  0  0
   10.1230    4.8713   -1.5292 H   0  0  0  0  0
    9.4610    4.5990   -3.1311 H   0  0  0  0  0
    7.7487    6.2818   -2.8325 H   0  0  0  0  0
    8.6677    6.6405    0.0626 H   0  0  0  0  0
    7.3603    7.4735   -0.6885 H   0  0  0  0  0
   10.4252    7.1682   -1.8931 H   0  0  0  0  0
   11.2815   12.6693   -3.3583 H   0  0  0  0  0
   13.7409    9.2180   -3.8869 H   0  0  0  0  0
   11.7901    7.7410   -3.5537 H   0  0  0  0  0
    9.0325   12.5099   -2.7129 H   0  0  0  0  0
    8.4323   11.0186   -2.0003 H   0  0  0  0  0
    8.2535   11.3186   -3.7594 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 28  1  0  0  0
 23 24  2  0  0  0
 23 53  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
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916225

>  <PubChem CID>
46873657

>  <Formula>
C21H30FN3O3

>  <Molecular Weight>
391.487000

>  <IUPAC Name>
ethyl 4-[(3R)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H30FN3O3/c1-3-28-21(27)24-11-8-18(9-12-24)25-10-4-5-17(14-25)23-20(26)19-7-6-16(22)13-15(19)2/h6-7,13,17-18H,3-5,8-12,14H2,1-2H3,(H,23,26)/t17-/m1/s1

>  <InChI Key>
CBBFRJXEYNSBNX-QGZVFWFLSA-N

