
 CHEMBL490009

 55 57  0  0  0  0  0  0  0  0999 V2000
    5.6353   -0.3646   -1.2423 C   0  0  0  0  0
    5.1628   -1.7187   -1.7739 C   0  0  0  0  0
    3.9468   -2.2261   -0.9556 C   0  0  0  0  0
    3.4320   -1.5279   -0.0740 O   0  0  0  0  0
    3.4246   -3.4921   -1.2545 N   0  0  0  0  0
    2.2370   -3.9527   -0.5234 C   0  0  0  0  0
    2.5596   -4.4210    0.9172 C   0  0  0  0  0
    1.2910   -4.6994    1.7228 C   0  0  0  0  0
    1.7316   -5.7567    2.7125 C   0  0  0  0  0
    2.6645   -6.6066    1.8754 C   0  0  0  0  0
    3.3637   -5.6616    1.0057 N   0  0  0  0  0
    3.9838   -4.3744   -2.2085 C   0  0  0  0  0
    3.2561   -4.6921   -3.3573 C   0  0  0  0  0
    3.7902   -5.5608   -4.3050 C   0  0  0  0  0
    5.0552   -6.1195   -4.1011 C   0  0  0  0  0
    5.8017   -5.7939   -2.9640 C   0  0  0  0  0
    5.2495   -4.9376   -2.0060 C   0  0  0  0  0
    7.0933   -6.3490   -2.8531 N   0  0  0  0  0
    8.1178   -5.8682   -2.0611 C   0  0  0  0  0
    8.0880   -4.8624   -1.3606 O   0  0  0  0  0
    9.3639   -6.7162   -2.1436 C   0  0  0  0  0
    4.7725   -1.5664   -3.1401 O   0  0  0  0  0
    5.7385   -1.6008   -4.1127 C   0  0  0  0  0
    6.8884   -2.3897   -4.0441 C   0  0  0  0  0
    7.7944   -2.4290   -5.1101 C   0  0  0  0  0
    7.5624   -1.6748   -6.2576 C   0  0  0  0  0
    6.4215   -0.8819   -6.3416 C   0  0  0  0  0
    5.5091   -0.8509   -5.2796 C   0  0  0  0  0
    4.1065    0.1474   -5.4470 Cl  0  0  0  0  0
    6.5528   -0.0504   -1.7494 H   0  0  0  0  0
    5.8364   -0.4064   -0.1674 H   0  0  0  0  0
    4.8870    0.4134   -1.4264 H   0  0  0  0  0
    5.9698   -2.4366   -1.6181 H   0  0  0  0  0
    1.7424   -4.7608   -1.0763 H   0  0  0  0  0
    1.5261   -3.1195   -0.4802 H   0  0  0  0  0
    3.1326   -3.6430    1.4355 H   0  0  0  0  0
    0.4940   -5.1014    1.0837 H   0  0  0  0  0
    0.9105   -3.8037    2.2234 H   0  0  0  0  0
    2.2718   -5.2963    3.5479 H   0  0  0  0  0
    0.8898   -6.3276    3.1162 H   0  0  0  0  0
    3.3641   -7.1784    2.4916 H   0  0  0  0  0
    2.0865   -7.3122    1.2661 H   0  0  0  0  0
    3.5240   -6.0661    0.0855 H   0  0  0  0  0
    2.2883   -4.2313   -3.5378 H   0  0  0  0  0
    3.2382   -5.7807   -5.2113 H   0  0  0  0  0
    5.4601   -6.7792   -4.8654 H   0  0  0  0  0
    5.7757   -4.7247   -1.0813 H   0  0  0  0  0
    7.3304   -7.0680   -3.5249 H   0  0  0  0  0
    9.2913   -7.5357   -1.4238 H   0  0  0  0  0
   10.2367   -6.1006   -1.9084 H   0  0  0  0  0
    9.4989   -7.1214   -3.1510 H   0  0  0  0  0
    7.1078   -3.0152   -3.1868 H   0  0  0  0  0
    8.6786   -3.0578   -5.0407 H   0  0  0  0  0
    8.2678   -1.7084   -7.0835 H   0  0  0  0  0
    6.2420   -0.2926   -7.2353 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 22  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL490009

>  <PubChem CID>
44579857

>  <Formula>
C22H26ClN3O3

>  <Molecular Weight>
415.918000

>  <IUPAC Name>
N-(3-acetamidophenyl)-2-(2-chlorophenoxy)-N-[[(2R)-pyrrolidin-2-yl]methyl]propanamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C(=O)N(CC1CCCN1)C2=CC=CC(=C2)NC(=O)C)OC3=CC=CC=C3Cl

>  <Isomeric SMILES>
CC(C(=O)N(C[C@H]1CCCN1)C2=CC=CC(=C2)NC(=O)C)OC3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C22H26ClN3O3/c1-15(29-21-11-4-3-10-20(21)23)22(28)26(14-18-8-6-12-24-18)19-9-5-7-17(13-19)25-16(2)27/h3-5,7,9-11,13,15,18,24H,6,8,12,14H2,1-2H3,(H,25,27)/t15?,18-/m1/s1

>  <InChI Key>
AKSBTBLEMBOTBP-KPMSDPLLSA-N

