
 CHEMBL351236

 86 90  0  0  0  0  0  0  0  0999 V2000
    0.3154    1.3258    1.8883 C   0  0  0  0  0
    1.8164    1.1898    1.8586 C   0  0  0  0  0
    2.3977    0.8407    2.8960 O   0  0  0  0  0
    2.5024    1.5229    0.7006 N   0  0  0  0  0
    1.8717    1.8572   -0.5877 C   0  0  0  0  0
    1.8947    0.7023   -1.5774 C   0  0  0  0  0
    0.9891   -0.3646   -1.4302 C   0  0  0  0  0
    1.0278   -1.4678   -2.2824 C   0  0  0  0  0
    1.9802   -1.5281   -3.2913 C   0  0  0  0  0
    2.8796   -0.4750   -3.4645 C   0  0  0  0  0
    2.8371    0.6467   -2.6257 C   0  0  0  0  0
    3.6740    1.7274   -2.7412 O   0  0  0  0  0
    4.6316    1.7054   -3.7919 C   0  0  0  0  0
    3.9674    1.3688    0.7012 C   0  0  0  0  0
    4.7942    2.6321    1.0930 C   0  0  0  0  0
    4.5715    2.9947    2.5798 C   0  0  0  0  0
    5.3404    4.1804    3.1083 C   0  0  0  0  0
    6.2496    4.1354    4.1495 C   0  0  0  0  0
    6.6800    5.4066    4.4098 N   0  0  0  0  0
    6.0748    6.2967    3.5565 C   0  0  0  0  0
    6.2055    7.6887    3.4729 C   0  0  0  0  0
    5.4468    8.3551    2.5082 C   0  0  0  0  0
    4.5872    7.6537    1.6679 C   0  0  0  0  0
    4.4628    6.2613    1.7705 C   0  0  0  0  0
    5.2254    5.5607    2.7272 C   0  0  0  0  0
    6.2394    2.5263    0.7730 N   0  0  0  0  0
    6.9407    1.3703    0.5067 C   0  0  0  0  0
    6.4347    0.2532    0.4161 O   0  0  0  0  0
    8.4501    1.5441    0.3322 C   0  0  0  0  0
    8.8311    2.1641   -0.9581 N   0  0  0  0  0
   10.3006    2.2491   -1.0724 C   0  0  0  0  0
   10.9908    0.8963   -1.3036 C   0  0  0  0  0
   10.4720    0.1726   -2.5720 C   0  0  0  0  0
    8.9327    0.1010   -2.4203 C   0  0  0  0  0
    8.3008    1.4689   -2.1446 C   0  0  0  0  0
   10.9318    0.7968   -3.8461 N   0  0  0  0  0
   12.3866    1.0692   -3.8413 C   0  0  0  0  0
   13.0106    1.1522   -5.2337 C   0  0  0  0  0
   12.8727   -0.1785   -5.9674 C   0  0  0  0  0
   11.5816   -0.9037   -5.5945 C   0  0  0  0  0
   10.5222    0.0608   -5.0593 C   0  0  0  0  0
   -0.1602    0.9380    0.9905 H   0  0  0  0  0
    0.0465    2.3754    2.0319 H   0  0  0  0  0
   -0.0751    0.7415    2.7273 H   0  0  0  0  0
    2.3845    2.7406   -0.9846 H   0  0  0  0  0
    0.8352    2.1747   -0.4416 H   0  0  0  0  0
    0.2448   -0.3573   -0.6416 H   0  0  0  0  0
    0.3238   -2.2850   -2.1473 H   0  0  0  0  0
    2.0276   -2.3970   -3.9427 H   0  0  0  0  0
    3.6103   -0.5678   -4.2606 H   0  0  0  0  0
    5.3209    0.8613   -3.6867 H   0  0  0  0  0
    5.2211    2.6247   -3.7255 H   0  0  0  0  0
    4.1384    1.6949   -4.7695 H   0  0  0  0  0
    4.2653    1.0452   -0.2982 H   0  0  0  0  0
    4.2222    0.5450    1.3799 H   0  0  0  0  0
    4.4451    3.4693    0.4773 H   0  0  0  0  0
    4.8186    2.1229    3.2001 H   0  0  0  0  0
    3.5099    3.2125    2.7471 H   0  0  0  0  0
    6.5982    3.3041    4.7485 H   0  0  0  0  0
    7.3269    5.6645    5.1421 H   0  0  0  0  0
    6.8668    8.2378    4.1356 H   0  0  0  0  0
    5.5258    9.4360    2.4178 H   0  0  0  0  0
    4.0007    8.1922    0.9266 H   0  0  0  0  0
    3.7766    5.7339    1.1150 H   0  0  0  0  0
    6.7740    3.3879    0.8104 H   0  0  0  0  0
    8.8989    0.5549    0.4725 H   0  0  0  0  0
    8.8037    2.1728    1.1589 H   0  0  0  0  0
   10.7147    2.7191   -0.1718 H   0  0  0  0  0
   10.5491    2.9307   -1.8954 H   0  0  0  0  0
   12.0757    1.0409   -1.3249 H   0  0  0  0  0
   10.8265    0.2401   -0.4395 H   0  0  0  0  0
   10.8604   -0.8549   -2.5491 H   0  0  0  0  0
    8.4477   -0.3440   -3.2934 H   0  0  0  0  0
    8.6944   -0.5811   -1.5935 H   0  0  0  0  0
    8.4582    2.1150   -3.0188 H   0  0  0  0  0
    7.2132    1.3624   -2.0725 H   0  0  0  0  0
   12.9242    0.2849   -3.2911 H   0  0  0  0  0
   12.5675    2.0205   -3.3286 H   0  0  0  0  0
   12.5256    1.9495   -5.8108 H   0  0  0  0  0
   14.0703    1.4217   -5.1588 H   0  0  0  0  0
   12.9112    0.0011   -7.0479 H   0  0  0  0  0
   13.7247   -0.8277   -5.7325 H   0  0  0  0  0
   11.1974   -1.4361   -6.4723 H   0  0  0  0  0
   11.7942   -1.6691   -4.8376 H   0  0  0  0  0
   10.3051    0.8051   -5.8375 H   0  0  0  0  0
    9.5866   -0.4873   -4.9317 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  2  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
 24 64  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 34 74  1  0  0  0
 35 75  1  0  0  0
 35 76  1  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 77  1  0  0  0
 37 78  1  0  0  0
 38 39  1  0  0  0
 38 79  1  0  0  0
 38 80  1  0  0  0
 39 40  1  0  0  0
 39 81  1  0  0  0
 39 82  1  0  0  0
 40 41  1  0  0  0
 40 83  1  0  0  0
 40 84  1  0  0  0
 41 85  1  0  0  0
 41 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL351236

>  <PubChem CID>
10325464

>  <Formula>
C33H45N5O3

>  <Molecular Weight>
559.755000

>  <IUPAC Name>
N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)N(CC1=CC=CC=C1OC)CC(CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5

>  <Isomeric SMILES>
CC(=O)N(CC1=CC=CC=C1OC)C[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m0/s1

>  <InChI Key>
CVXJAPZTZWLRBP-NDEPHWFRSA-N

