
 CHEMBL186825

 64 68  0  0  0  0  0  0  0  0999 V2000
   12.1875    6.1400    5.1513 C   0  0  0  0  0
   11.2558    5.5591    4.2465 O   0  0  0  0  0
   11.5924    5.5740    2.9197 C   0  0  0  0  0
   12.7302    6.1653    2.3763 C   0  0  0  0  0
   12.9597    6.0948    1.0039 C   0  0  0  0  0
   12.0561    5.4280    0.1728 C   0  0  0  0  0
   10.8922    4.8257    0.6857 C   0  0  0  0  0
   10.6827    4.9236    2.0738 C   0  0  0  0  0
    9.9514    4.1025   -0.2019 C   0  0  0  0  0
    9.6942    4.5456   -1.5125 C   0  0  0  0  0
    8.8624    3.8296   -2.3806 C   0  0  0  0  0
    8.2410    2.6521   -1.9555 C   0  0  0  0  0
    8.4552    2.2148   -0.6440 C   0  0  0  0  0
    9.3015    2.9281    0.2138 C   0  0  0  0  0
    7.4017    1.8374   -2.9126 C   0  0  0  0  0
    8.1114    0.7131   -3.6608 C   0  0  0  0  0
    7.4898    0.0028   -4.4521 O   0  0  0  0  0
    9.4579    0.5442   -3.4251 N   0  0  0  0  0
   10.2388   -0.5286   -4.0399 C   0  0  0  0  0
   11.7027   -0.1209   -4.1996 C   0  0  0  0  0
   12.4514   -0.1231   -2.8677 C   0  0  0  0  0
   12.3472   -1.4147   -2.1685 N   0  0  0  0  0
   10.9374   -1.7783   -1.9422 C   0  0  0  0  0
   10.1418   -1.8332   -3.2486 C   0  0  0  0  0
   13.0951   -1.3275   -0.8973 C   0  0  0  0  0
   13.1998   -2.6312   -0.1344 C   0  0  0  0  0
   12.5936   -2.7570    1.1275 C   0  0  0  0  0
   12.7408   -3.9483    1.8056 C   0  0  0  0  0
   13.4569   -4.9978    1.2817 C   0  0  0  0  0
   14.0611   -4.9170    0.0460 C   0  0  0  0  0
   13.9274   -3.7206   -0.6679 C   0  0  0  0  0
   13.4852   -6.0725    2.1148 O   0  0  0  0  0
   12.7045   -5.5779    3.2223 C   0  0  0  0  0
   12.2263   -4.2295    3.0327 O   0  0  0  0  0
   11.7980    6.0081    6.1653 H   0  0  0  0  0
   12.2916    7.2151    4.9714 H   0  0  0  0  0
   13.1584    5.6350    5.1012 H   0  0  0  0  0
   13.4572    6.6871    2.9894 H   0  0  0  0  0
   13.8485    6.5531    0.5776 H   0  0  0  0  0
   12.2847    5.3716   -0.8890 H   0  0  0  0  0
    9.7904    4.4905    2.5239 H   0  0  0  0  0
   10.1435    5.4673   -1.8799 H   0  0  0  0  0
    8.7109    4.2005   -3.3929 H   0  0  0  0  0
    7.9787    1.3056   -0.2817 H   0  0  0  0  0
    9.4628    2.5361    1.2162 H   0  0  0  0  0
    6.9641    2.5055   -3.6652 H   0  0  0  0  0
    6.5641    1.3920   -2.3621 H   0  0  0  0  0
    9.8779    1.0599   -2.6618 H   0  0  0  0  0
    9.8164   -0.6979   -5.0381 H   0  0  0  0  0
   11.7734    0.8741   -4.6560 H   0  0  0  0  0
   12.1966   -0.8213   -4.8857 H   0  0  0  0  0
   13.5058    0.0957   -3.0768 H   0  0  0  0  0
   12.0771    0.6916   -2.2338 H   0  0  0  0  0
   10.8750   -2.7741   -1.4873 H   0  0  0  0  0
   10.4597   -1.0749   -1.2484 H   0  0  0  0  0
   10.5339   -2.6524   -3.8666 H   0  0  0  0  0
    9.0960   -2.0773   -3.0289 H   0  0  0  0  0
   12.6600   -0.5534   -0.2505 H   0  0  0  0  0
   14.1261   -1.0056   -1.1012 H   0  0  0  0  0
   12.0262   -1.9454    1.5693 H   0  0  0  0  0
   14.6218   -5.7522   -0.3573 H   0  0  0  0  0
   14.3913   -3.6284   -1.6487 H   0  0  0  0  0
   11.8419   -6.2383    3.3669 H   0  0  0  0  0
   13.3226   -5.6045    4.1275 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 34  1  0  0  0
 28 29  2  0  0  0
 29 32  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL186825

>  <PubChem CID>
44397194

>  <Formula>
C28H30N2O4

>  <Molecular Weight>
458.558000

>  <IUPAC Name>
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-[4-(3-methoxyphenyl)phenyl]acetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2=CC=C(C=C2)CC(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2=CC=C(C=C2)CC(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C28H30N2O4/c1-32-25-4-2-3-23(17-25)22-8-5-20(6-9-22)16-28(31)29-24-11-13-30(14-12-24)18-21-7-10-26-27(15-21)34-19-33-26/h2-10,15,17,24H,11-14,16,18-19H2,1H3,(H,29,31)

>  <InChI Key>
IYYOXVFZICYJPU-UHFFFAOYSA-N

