
 CHEMBL2024329

 62 65  0  0  0  0  0  0  0  0999 V2000
    9.1702   -2.8046    0.8609 C   0  0  0  0  0
    8.8042   -2.1152    2.1625 C   0  0  0  0  0
    8.4701   -0.7424    1.9121 O   0  0  0  0  0
    9.5067    0.1381    1.9418 C   0  0  0  0  0
   10.6643   -0.1762    2.1863 O   0  0  0  0  0
    9.0999    1.4254    1.6625 N   0  0  0  0  0
   10.0628    2.4587    1.3351 C   0  0  0  0  0
    9.9057    2.5498   -0.1901 C   0  0  0  0  0
    8.4603    2.0766   -0.4582 C   0  0  0  0  0
    7.8923    1.7713    0.9341 C   0  0  0  0  0
    7.2710    3.0001    1.6252 C   0  0  0  0  0
    8.2082    4.2499    1.6943 C   0  0  0  0  0
    9.6346    3.7403    2.0737 C   0  0  0  0  0
    8.2120    5.1220    0.4803 N   0  0  0  0  0
    6.8796    5.4778   -0.0431 C   0  0  0  0  0
    6.0916    6.4255    0.8629 C   0  0  0  0  0
    6.8670    7.7158    1.1100 C   0  0  0  0  0
    8.2926    7.4301    1.5928 C   0  0  0  0  0
    8.9748    6.3867    0.6699 C   0  0  0  0  0
    9.0472    8.6809    1.6632 N   0  0  0  0  0
   10.1272    8.8293    2.5180 C   0  0  0  0  0
   10.4934    7.8932    3.2221 O   0  0  0  0  0
   10.8252   10.1737    2.5591 C   0  0  0  0  0
   10.3965   11.2349    1.7361 C   0  0  0  0  0
   11.0236   12.4851    1.7673 C   0  0  0  0  0
   12.0911   12.7054    2.6254 C   0  0  0  0  0
   12.5284   11.6785    3.4557 C   0  0  0  0  0
   11.9090   10.4113    3.4427 C   0  0  0  0  0
   12.4458    9.3732    4.3923 C   0  0  0  0  0
    9.3675   -3.8672    1.0264 H   0  0  0  0  0
   10.0583   -2.3491    0.4124 H   0  0  0  0  0
    8.3590   -2.7051    0.1329 H   0  0  0  0  0
    9.6052   -2.2090    2.9050 H   0  0  0  0  0
    7.9144   -2.5885    2.5915 H   0  0  0  0  0
   11.0826    2.1816    1.6211 H   0  0  0  0  0
   10.5980    1.8523   -0.6779 H   0  0  0  0  0
   10.1172    3.5440   -0.5919 H   0  0  0  0  0
    7.8663    2.7978   -1.0252 H   0  0  0  0  0
    8.4988    1.1544   -1.0519 H   0  0  0  0  0
    7.1681    0.9524    0.9021 H   0  0  0  0  0
    6.2980    3.2266    1.1835 H   0  0  0  0  0
    7.0418    2.7144    2.6624 H   0  0  0  0  0
    7.8448    4.8525    2.5354 H   0  0  0  0  0
   10.4052    4.5026    1.9446 H   0  0  0  0  0
    9.6268    3.5232    3.1515 H   0  0  0  0  0
    6.2822    4.5937   -0.2800 H   0  0  0  0  0
    7.0172    5.9637   -1.0199 H   0  0  0  0  0
    5.1313    6.6669    0.3928 H   0  0  0  0  0
    5.8614    5.9398    1.8179 H   0  0  0  0  0
    6.8995    8.2962    0.1780 H   0  0  0  0  0
    6.3368    8.3381    1.8413 H   0  0  0  0  0
    8.2423    7.0258    2.6109 H   0  0  0  0  0
    9.1130    6.8403   -0.3227 H   0  0  0  0  0
    9.9978    6.1998    1.0053 H   0  0  0  0  0
    8.8486    9.3729    0.9601 H   0  0  0  0  0
    9.5618   11.1377    1.0509 H   0  0  0  0  0
   10.6729   13.2866    1.1223 H   0  0  0  0  0
   12.5803   13.6757    2.6537 H   0  0  0  0  0
   13.3634   11.8724    4.1277 H   0  0  0  0  0
   12.8624    8.5252    3.8403 H   0  0  0  0  0
   11.6633    9.0378    5.0806 H   0  0  0  0  0
   13.2534    9.7772    5.0137 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>
CHEMBL2024329

>  <PubChem CID>
70692018

>  <Formula>
C23H33N3O3

>  <Molecular Weight>
399.535000

>  <IUPAC Name>
ethyl 3-[(3S)-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?/m0/s1

>  <InChI Key>
AJSHPFXXSLQSKN-FKUUAESASA-N

