
 CHEMBL82360

 47 48  0  0  0  0  0  0  0  0999 V2000
    1.0669    4.2654   -5.8693 C   0  0  0  0  0
    1.9125    5.1134   -4.9266 C   0  0  0  0  0
    1.9458    4.6079   -3.5419 N   0  0  0  0  0
    2.6040    5.6020   -2.6773 C   0  0  0  0  0
    2.6752    5.1376   -1.2226 C   0  0  0  0  0
    3.4047    3.7959   -1.0826 C   0  0  0  0  0
    2.7080    2.7869   -2.0086 C   0  0  0  0  0
    2.5997    3.2917   -3.4530 C   0  0  0  0  0
    4.9194    3.8570   -1.3817 C   0  0  0  0  0
    5.6873    4.8313   -0.4863 C   0  0  0  0  0
    7.1797    4.8014   -0.7813 C   0  0  0  0  0
    7.7398    3.8011   -1.2260 O   0  0  0  0  0
    7.9912    6.0369   -0.5711 C   0  0  0  0  0
    9.0847    6.2193   -1.4331 C   0  0  0  0  0
    9.8842    7.3545   -1.3203 C   0  0  0  0  0
    9.6492    8.3048   -0.3141 C   0  0  0  0  0
    8.5313    8.1349    0.5152 C   0  0  0  0  0
    7.7043    7.0064    0.4023 C   0  0  0  0  0
    6.6680    6.7741    1.2669 O   0  0  0  0  0
    5.9483    7.9258    1.6991 C   0  0  0  0  0
   10.3656    9.5156   -0.2512 N   0  0  0  0  0
   11.2032    7.5488   -2.4231 Cl  0  0  0  0  0
    0.9759    4.7679   -6.8384 H   0  0  0  0  0
    0.0575    4.1181   -5.4718 H   0  0  0  0  0
    1.5175    3.2854   -6.0531 H   0  0  0  0  0
    1.4754    6.1199   -4.9265 H   0  0  0  0  0
    2.9276    5.2077   -5.3326 H   0  0  0  0  0
    2.0312    6.5377   -2.6997 H   0  0  0  0  0
    3.6114    5.8361   -3.0442 H   0  0  0  0  0
    3.1416    5.9110   -0.6049 H   0  0  0  0  0
    1.6528    5.0263   -0.8360 H   0  0  0  0  0
    3.2874    3.4485   -0.0477 H   0  0  0  0  0
    3.2370    1.8269   -1.9929 H   0  0  0  0  0
    1.6983    2.5906   -1.6245 H   0  0  0  0  0
    3.5942    3.3200   -3.9138 H   0  0  0  0  0
    2.0144    2.5478   -4.0046 H   0  0  0  0  0
    5.1041    4.1249   -2.4285 H   0  0  0  0  0
    5.3350    2.8486   -1.2545 H   0  0  0  0  0
    5.5376    4.5682    0.5655 H   0  0  0  0  0
    5.3201    5.8445   -0.6699 H   0  0  0  0  0
    9.3025    5.4785   -2.1995 H   0  0  0  0  0
    8.3329    8.8904    1.2681 H   0  0  0  0  0
    5.6968    8.5812    0.8570 H   0  0  0  0  0
    6.5035    8.4690    2.4697 H   0  0  0  0  0
    5.0102    7.5822    2.1464 H   0  0  0  0  0
   10.4226    9.9239    0.6764 H   0  0  0  0  0
   11.2775    9.4506   -0.7027 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL82360

>  <PubChem CID>
19081860

>  <Formula>
C17H25ClN2O2

>  <Molecular Weight>
324.849000

>  <IUPAC Name>
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)propan-1-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl

>  <Isomeric SMILES>
CCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H25ClN2O2/c1-3-20-8-6-12(7-9-20)4-5-16(21)13-10-14(18)15(19)11-17(13)22-2/h10-12H,3-9,19H2,1-2H3

>  <InChI Key>
AATBBQHADVZFQY-UHFFFAOYSA-N

