
 CHEMBL2180524

 54 55  0  0  0  0  0  0  0  0999 V2000
    2.3742    0.5114   -2.1770 C   0  0  0  0  0
    2.3110    1.9974   -1.8472 C   0  0  0  0  0
    2.6112    2.3341   -0.3813 C   0  0  0  0  0
    1.5344    1.7564    0.5650 C   0  0  0  0  0
    1.6926    0.6345    1.0597 O   0  0  0  0  0
    0.3832    2.5250    0.8247 N   0  0  0  0  0
    0.3842    3.9688    0.5664 C   0  0  0  0  0
   -0.7793    4.7887    1.1127 C   0  0  0  0  0
   -1.4104    4.2458    2.3967 C   0  0  0  0  0
   -1.7489    2.7741    2.1593 C   0  0  0  0  0
   -0.5086    1.9564    1.8370 C   0  0  0  0  0
   -0.6549    4.4802    3.7017 C   0  0  0  0  0
    0.7381    4.3694    3.8317 C   0  0  0  0  0
    1.3752    4.5638    5.0615 C   0  0  0  0  0
    0.6233    4.8677    6.1882 C   0  0  0  0  0
   -0.7587    4.9750    6.0934 C   0  0  0  0  0
   -1.3925    4.7797    4.8615 C   0  0  0  0  0
    1.4076    5.0995    7.7007 Cl  0  0  0  0  0
    3.9223    1.8636    0.0550 N   0  0  0  0  0
    5.0689    2.5559   -0.2494 C   0  0  0  0  0
    5.0626    3.5986   -0.9012 O   0  0  0  0  0
    6.3470    1.9717    0.3127 C   0  0  0  0  0
    6.6625    2.4729    1.7303 C   0  0  0  0  0
    7.9488    1.8132    2.2338 C   0  0  0  0  0
    6.8178    3.9958    1.7866 C   0  0  0  0  0
    2.1972    0.3607   -3.2466 H   0  0  0  0  0
    1.6116   -0.0520   -1.6314 H   0  0  0  0  0
    3.3552    0.0883   -1.9393 H   0  0  0  0  0
    1.3154    2.3711   -2.1140 H   0  0  0  0  0
    3.0281    2.5209   -2.4909 H   0  0  0  0  0
    2.6460    3.4213   -0.2890 H   0  0  0  0  0
    0.4346    4.1054   -0.5208 H   0  0  0  0  0
    1.3147    4.3872    0.9608 H   0  0  0  0  0
   -0.4677    5.8328    1.2397 H   0  0  0  0  0
   -1.5599    4.8045    0.3389 H   0  0  0  0  0
   -2.3639    4.7851    2.4991 H   0  0  0  0  0
   -2.2630    2.3434    3.0265 H   0  0  0  0  0
   -2.4503    2.7036    1.3162 H   0  0  0  0  0
    0.0750    1.7906    2.7487 H   0  0  0  0  0
   -0.8197    0.9616    1.4863 H   0  0  0  0  0
    1.3745    4.1016    2.9982 H   0  0  0  0  0
    2.4557    4.4650    5.1265 H   0  0  0  0  0
   -1.3525    5.2032    6.9753 H   0  0  0  0  0
   -2.4774    4.8590    4.8179 H   0  0  0  0  0
    3.9552    0.9905    0.5736 H   0  0  0  0  0
    7.1600    2.2209   -0.3803 H   0  0  0  0  0
    6.2636    0.8779    0.3116 H   0  0  0  0  0
    5.8436    2.1912    2.4039 H   0  0  0  0  0
    8.8021    2.0719    1.5956 H   0  0  0  0  0
    7.8522    0.7234    2.2437 H   0  0  0  0  0
    8.1831    2.1386    3.2531 H   0  0  0  0  0
    7.5706    4.3461    1.0721 H   0  0  0  0  0
    7.1264    4.3198    2.7867 H   0  0  0  0  0
    5.8726    4.4997    1.5613 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3 19  1  0  0  0
  3  4  1  0  0  0
  3 31  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 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2180524

>  <PubChem CID>
24758743

>  <Formula>
C20H29ClN2O2

>  <Molecular Weight>
364.914000

>  <IUPAC Name>
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-3-methylbutanamide

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(C(=O)N1CCC(CC1)C2=CC=C(C=C2)Cl)NC(=O)CC(C)C

>  <Isomeric SMILES>
CC[C@H](C(=O)N1CCC(CC1)C2=CC=C(C=C2)Cl)NC(=O)CC(C)C

>  <InChI Std. ID>
InChI=1S/C20H29ClN2O2/c1-4-18(22-19(24)13-14(2)3)20(25)23-11-9-16(10-12-23)15-5-7-17(21)8-6-15/h5-8,14,16,18H,4,9-13H2,1-3H3,(H,22,24)/t18-/m1/s1

>  <InChI Key>
BIQLSSARYGLMJF-GOSISDBHSA-N

