
 CHEMBL123308

 66 69  0  0  0  0  0  0  0  0999 V2000
    5.4405   -2.0769    5.7422 C   0  0  0  0  0
    5.9364   -1.2621    4.5839 C   0  0  0  0  0
    6.0118    0.1349    4.6729 C   0  0  0  0  0
    6.4558    0.8933    3.5847 C   0  0  0  0  0
    6.8277    0.2582    2.3973 C   0  0  0  0  0
    6.7112   -1.1344    2.2898 C   0  0  0  0  0
    6.2684   -1.8883    3.3775 C   0  0  0  0  0
    7.3183    1.0732    1.2508 C   0  0  0  0  0
    6.9112    2.2161    1.0750 O   0  0  0  0  0
    8.2451    0.4423    0.4521 N   0  0  0  0  0
    8.8497    1.0520   -0.7292 C   0  0  0  0  0
   10.3958    0.8602   -0.6967 C   0  0  0  0  0
   11.0667    1.4157    0.5024 N   0  0  0  0  0
   12.5160    1.1271    0.5098 C   0  0  0  0  0
   13.0981    2.1159   -0.5013 C   0  0  0  0  0
   12.1303    3.3004   -0.4700 C   0  0  0  0  0
   11.0528    2.8923    0.5383 C   0  0  0  0  0
   11.3830    3.3036    1.9866 C   0  0  0  0  0
   12.7315    2.7744    2.5255 C   0  0  0  0  0
   13.0330    1.3675    1.9470 C   0  0  0  0  0
   13.9383    3.7300    2.3444 C   0  0  0  0  0
   13.7749    5.1033    2.9564 C   0  0  0  0  0
   13.3354    6.1821    2.1724 C   0  0  0  0  0
   13.1638    7.4537    2.7284 C   0  0  0  0  0
   13.4539    7.6637    4.0781 C   0  0  0  0  0
   13.9069    6.5991    4.8630 C   0  0  0  0  0
   14.0603    5.3250    4.3078 C   0  0  0  0  0
   13.2773    9.2070    4.8338 Cl  0  0  0  0  0
   12.5868    8.7104    1.6921 Cl  0  0  0  0  0
    8.2409    0.4787   -2.0422 C   0  0  0  0  0
    8.4577   -1.0283   -2.2174 C   0  0  0  0  0
    6.7480    0.8021   -2.1648 C   0  0  0  0  0
    5.7158   -1.6111    6.6939 H   0  0  0  0  0
    5.8852   -3.0781    5.7314 H   0  0  0  0  0
    4.3518   -2.1746    5.6938 H   0  0  0  0  0
    5.7262    0.6425    5.5919 H   0  0  0  0  0
    6.5161    1.9765    3.6658 H   0  0  0  0  0
    6.9374   -1.6429    1.3568 H   0  0  0  0  0
    6.1798   -2.9678    3.2754 H   0  0  0  0  0
    8.6958   -0.3882    0.8107 H   0  0  0  0  0
    8.6240    2.1242   -0.7170 H   0  0  0  0  0
   10.8163    1.2556   -1.6282 H   0  0  0  0  0
   10.6013   -0.2172   -0.6921 H   0  0  0  0  0
   12.7370    0.0897    0.2330 H   0  0  0  0  0
   13.1031    1.6784   -1.5071 H   0  0  0  0  0
   14.1300    2.3992   -0.2795 H   0  0  0  0  0
   12.6236    4.2396   -0.2161 H   0  0  0  0  0
   11.6909    3.4349   -1.4659 H   0  0  0  0  0
   10.0823    3.3276    0.2836 H   0  0  0  0  0
   11.3024    4.3888    2.0883 H   0  0  0  0  0
   10.5900    2.8985    2.6331 H   0  0  0  0  0
   12.6147    2.6567    3.6129 H   0  0  0  0  0
   14.1080    1.1547    1.9940 H   0  0  0  0  0
   12.5523    0.6269    2.6021 H   0  0  0  0  0
   14.2085    3.8542    1.2941 H   0  0  0  0  0
   14.8243    3.2661    2.8007 H   0  0  0  0  0
   13.1110    6.0311    1.1193 H   0  0  0  0  0
   14.1415    6.7555    5.9132 H   0  0  0  0  0
   14.4111    4.5093    4.9373 H   0  0  0  0  0
    8.7418    0.9782   -2.8830 H   0  0  0  0  0
    8.0504   -1.5973   -1.3758 H   0  0  0  0  0
    9.5206   -1.2695   -2.3130 H   0  0  0  0  0
    7.9687   -1.3858   -3.1303 H   0  0  0  0  0
    6.1606    0.3181   -1.3782 H   0  0  0  0  0
    6.3574    0.4572   -3.1286 H   0  0  0  0  0
    6.5781    1.8822   -2.1073 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 30  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
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 18 51  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123308

>  <PubChem CID>
22022826

>  <Formula>
C27H34Cl2N2O

>  <Molecular Weight>
473.482000

>  <IUPAC Name>
N-[1-[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-yl]-4-methylbenzamide

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)NC(CN2C3CCC2CC(C3)CC4=CC(=C(C=C4)Cl)Cl)C(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)NC(CN2C3CCC2CC(C3)CC4=CC(=C(C=C4)Cl)Cl)C(C)C

>  <InChI Std. ID>
InChI=1S/C27H34Cl2N2O/c1-17(2)26(30-27(32)21-7-4-18(3)5-8-21)16-31-22-9-10-23(31)14-20(13-22)12-19-6-11-24(28)25(29)15-19/h4-8,11,15,17,20,22-23,26H,9-10,12-14,16H2,1-3H3,(H,30,32)

>  <InChI Key>
BAXRBHJRTJSVAQ-UHFFFAOYSA-N

