
 CHEMBL2024331

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.0710   -3.3909    1.8291 C   0  0  0  0  0
    9.6920   -2.1321    1.0660 C   0  0  0  0  0
   10.0006   -0.9536    1.8239 O   0  0  0  0  0
    9.1316   -0.6570    2.8272 C   0  0  0  0  0
    8.1269   -1.3088    3.0865 O   0  0  0  0  0
    9.5368    0.4292    3.5544 N   0  0  0  0  0
    8.7738    0.9802    4.6453 C   0  0  0  0  0
    9.8658    1.6400    5.4953 C   0  0  0  0  0
   10.9987    1.9522    4.4971 C   0  0  0  0  0
   10.4720    1.4550    3.1437 C   0  0  0  0  0
    9.6688    2.5463    2.4006 C   0  0  0  0  0
    8.5131    3.1474    3.2645 C   0  0  0  0  0
    7.7972    2.0144    4.0625 C   0  0  0  0  0
    7.5343    3.9420    2.4736 N   0  0  0  0  0
    6.4352    4.5213    3.2576 C   0  0  0  0  0
    6.9007    5.6437    4.1823 C   0  0  0  0  0
    7.5857    6.7586    3.3989 C   0  0  0  0  0
    8.6503    6.2546    2.4047 C   0  0  0  0  0
    8.1267    5.0070    1.6354 C   0  0  0  0  0
    9.0202    7.3934    1.5421 N   0  0  0  0  0
    9.7329    7.2672    0.3625 C   0  0  0  0  0
   10.0821    6.1815   -0.0778 O   0  0  0  0  0
   10.0649    8.5317   -0.3779 C   0  0  0  0  0
    9.2883    9.6880   -0.1767 C   0  0  0  0  0
    9.5598   10.8652   -0.8785 C   0  0  0  0  0
   10.5964   10.8996   -1.8037 C   0  0  0  0  0
   11.3615    9.7579   -2.0320 C   0  0  0  0  0
   11.1137    8.5657   -1.3265 C   0  0  0  0  0
   11.9656    7.3663   -1.6502 C   0  0  0  0  0
    9.8875   -4.2817    1.2216 H   0  0  0  0  0
    9.4973   -3.4854    2.7564 H   0  0  0  0  0
   11.1281   -3.3670    2.1129 H   0  0  0  0  0
    8.6358   -2.1392    0.7736 H   0  0  0  0  0
   10.2806   -2.0797    0.1438 H   0  0  0  0  0
    8.2300    0.2027    5.1912 H   0  0  0  0  0
   10.2369    0.9295    6.2442 H   0  0  0  0  0
    9.5173    2.5280    6.0315 H   0  0  0  0  0
   11.2769    3.0104    4.4908 H   0  0  0  0  0
   11.8895    1.3801    4.7851 H   0  0  0  0  0
   11.2685    1.0597    2.5062 H   0  0  0  0  0
   10.3621    3.3413    2.1005 H   0  0  0  0  0
    9.2494    2.1124    1.4835 H   0  0  0  0  0
    8.9885    3.8138    3.9946 H   0  0  0  0  0
    7.2198    2.4417    4.8902 H   0  0  0  0  0
    7.0889    1.4986    3.4001 H   0  0  0  0  0
    5.8957    3.7579    3.8261 H   0  0  0  0  0
    5.6835    4.9199    2.5622 H   0  0  0  0  0
    6.0352    6.0563    4.7141 H   0  0  0  0  0
    7.5782    5.2560    4.9511 H   0  0  0  0  0
    6.8143    7.3153    2.8490 H   0  0  0  0  0
    8.0349    7.4758    4.0972 H   0  0  0  0  0
    9.5565    5.9764    2.9569 H   0  0  0  0  0
    7.3625    5.3378    0.9180 H   0  0  0  0  0
    8.9071    4.5701    1.0102 H   0  0  0  0  0
    9.0391    8.2998    1.9857 H   0  0  0  0  0
    8.4373    9.6860    0.4984 H   0  0  0  0  0
    8.9498   11.7504   -0.7170 H   0  0  0  0  0
   10.8020   11.8099   -2.3620 H   0  0  0  0  0
   12.1553    9.7983   -2.7760 H   0  0  0  0  0
   11.3760    6.6160   -2.1872 H   0  0  0  0  0
   12.3906    6.9343   -0.7389 H   0  0  0  0  0
   12.8101    7.6363   -2.2933 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7 13  1  0  0  0
  7  8  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 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  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 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2024331

>  <PubChem CID>
53385782

>  <Formula>
C23H33N3O3

>  <Molecular Weight>
399.535000

>  <IUPAC Name>
ethyl 3-[(3R)-3-[(2-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)N1C2CCC1CC(C2)N3CCCC(C3)NC(=O)C4=CC=CC=C4C

>  <Isomeric SMILES>
CCOC(=O)N1C2CCC1CC(C2)N3CCC[C@H](C3)NC(=O)C4=CC=CC=C4C

>  <InChI Std. ID>
InChI=1S/C23H33N3O3/c1-3-29-23(28)26-18-10-11-19(26)14-20(13-18)25-12-6-8-17(15-25)24-22(27)21-9-5-4-7-16(21)2/h4-5,7,9,17-20H,3,6,8,10-15H2,1-2H3,(H,24,27)/t17-,18?,19?,20?/m1/s1

>  <InChI Key>
AJSHPFXXSLQSKN-NEYBNPPJSA-N

