
 CHEMBL237879

 88 92  0  0  0  0  0  0  0  0999 V2000
   13.7371    3.4230    9.6749 C   0  0  0  0  0
   12.6911    2.8300    8.7099 C   0  0  0  0  0
   12.6079    1.3135    8.9571 C   0  0  0  0  0
   11.3277    3.4632    9.0264 C   0  0  0  0  0
   13.1563    3.1230    7.2632 C   0  0  0  0  0
   12.2333    2.5967    6.1687 C   0  0  0  0  0
   12.3634    1.4309    5.7846 O   0  0  0  0  0
   11.2506    3.4403    5.6378 N   0  0  0  0  0
   10.5343    2.9011    4.4773 C   0  0  0  0  0
    9.2623    3.6632    4.1071 C   0  0  0  0  0
    9.4686    5.1822    4.0742 C   0  0  0  0  0
   10.0251    5.6044    5.4363 C   0  0  0  0  0
   11.3346    4.8955    5.7599 C   0  0  0  0  0
   10.3968    5.6294    2.9319 C   0  0  0  0  0
    9.7006    5.6796    1.6590 N   0  0  0  0  0
    9.1034    6.7634    1.0650 C   0  0  0  0  0
    8.3977    6.6328    0.0712 O   0  0  0  0  0
    9.3376    8.1101    1.6272 C   0  0  0  0  0
    8.3038    8.8613    2.2329 C   0  0  0  0  0
    8.6515   10.1352    2.7143 C   0  0  0  0  0
    9.9550   10.6349    2.6075 C   0  0  0  0  0
   10.9426    9.8767    1.9942 C   0  0  0  0  0
   10.6396    8.6214    1.4893 C   0  0  0  0  0
   12.5414   10.4935    1.8638 Cl  0  0  0  0  0
    6.8697    8.3273    2.3106 C   0  0  0  0  0
    6.1646    8.4561    3.6723 C   0  0  0  0  0
    5.4852    9.8031    3.9341 C   0  0  0  0  0
    4.7156   10.3614    2.8184 N   0  0  0  0  0
    5.4227   10.2768    1.5352 C   0  0  0  0  0
    5.9729    8.8918    1.2007 C   0  0  0  0  0
    3.3307    9.8649    2.7396 C   0  0  0  0  0
    2.4658   10.3954    3.9049 C   0  0  0  0  0
    1.0357   10.3947    3.6044 N   0  0  0  0  0
    0.3054    9.2475    3.8757 C   0  0  0  0  0
    0.8054    8.2167    4.3292 O   0  0  0  0  0
   -1.1665    9.3060    3.4826 C   0  0  0  0  0
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   -1.0068   11.5661    2.9640 C   0  0  0  0  0
   -1.6724   12.6927    2.4719 C   0  0  0  0  0
   -0.9489   13.7941    2.0229 C   0  0  0  0  0
    0.4410   13.7705    2.0742 C   0  0  0  0  0
    1.1076   12.6498    2.5822 C   0  0  0  0  0
    0.3927   11.5335    3.0426 C   0  0  0  0  0
   13.8299    4.5068    9.5395 H   0  0  0  0  0
   14.7257    2.9804    9.5085 H   0  0  0  0  0
   13.4628    3.2415   10.7202 H   0  0  0  0  0
   13.5564    0.8205    8.7162 H   0  0  0  0  0
   11.8225    0.8485    8.3521 H   0  0  0  0  0
   12.3795    1.0970   10.0070 H   0  0  0  0  0
   11.3598    4.5524    8.9221 H   0  0  0  0  0
   11.0255    3.2470   10.0578 H   0  0  0  0  0
   10.5390    3.0787    8.3719 H   0  0  0  0  0
   14.1306    2.6424    7.0916 H   0  0  0  0  0
   13.3629    4.1876    7.1245 H   0  0  0  0  0
   10.2709    1.8540    4.6706 H   0  0  0  0  0
   11.2370    2.8944    3.6356 H   0  0  0  0  0
    8.8825    3.3021    3.1444 H   0  0  0  0  0
    8.4892    3.4326    4.8520 H   0  0  0  0  0
    8.4897    5.6625    3.9453 H   0  0  0  0  0
   10.1724    6.6902    5.4698 H   0  0  0  0  0
    9.2869    5.3649    6.2133 H   0  0  0  0  0
   12.1391    5.2338    5.0967 H   0  0  0  0  0
   11.6196    5.1755    6.7748 H   0  0  0  0  0
   11.2453    4.9539    2.7941 H   0  0  0  0  0
   10.8112    6.6127    3.1632 H   0  0  0  0  0
    9.4783    4.8044    1.1976 H   0  0  0  0  0
    7.9163   10.7922    3.1626 H   0  0  0  0  0
   10.1810   11.6265    2.9929 H   0  0  0  0  0
   11.4059    8.0318    0.9919 H   0  0  0  0  0
    6.9300    7.2442    2.1458 H   0  0  0  0  0
    6.8625    8.2288    4.4875 H   0  0  0  0  0
    5.3839    7.6833    3.7157 H   0  0  0  0  0
    4.8653    9.7066    4.8329 H   0  0  0  0  0
    6.2332   10.5433    4.2287 H   0  0  0  0  0
    4.7719   10.6131    0.7181 H   0  0  0  0  0
    6.2414   11.0045    1.5449 H   0  0  0  0  0
    5.1288    8.2063    1.0469 H   0  0  0  0  0
    6.5128    8.9321    0.2467 H   0  0  0  0  0
    3.2920    8.7694    2.7043 H   0  0  0  0  0
    2.8798   10.2189    1.8038 H   0  0  0  0  0
    2.7716   11.4022    4.2122 H   0  0  0  0  0
    2.6325    9.7658    4.7879 H   0  0  0  0  0
   -1.7164    8.7128    4.2221 H   0  0  0  0  0
   -1.2725    8.8023    2.5143 H   0  0  0  0  0
   -2.7588   12.7084    2.4396 H   0  0  0  0  0
   -1.4681   14.6674    1.6365 H   0  0  0  0  0
    1.0118   14.6271    1.7231 H   0  0  0  0  0
    2.1934   12.6795    2.5943 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  5 54  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
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 10 58  1  0  0  0
 11 12  1  0  0  0
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 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
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 19 25  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 34 35  2  0  0  0
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 37 38  1  0  0  0
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 40 41  2  0  0  0
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 42 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL237879

>  <PubChem CID>
24804324

>  <Formula>
C34H45ClN4O4

>  <Molecular Weight>
609.208000

>  <IUPAC Name>
5-chloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)CC(=O)N1CCC(CC1)CNC(=O)C2=C(C=CC(=C2)Cl)C3CCN(CC3)CCN4C(=O)COC5=CC=CC=C54

>  <Isomeric SMILES>
CC(C)(C)CC(=O)N1CCC(CC1)CNC(=O)C2=C(C=CC(=C2)Cl)C3CCN(CC3)CCN4C(=O)COC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C34H45ClN4O4/c1-34(2,3)21-31(40)38-16-10-24(11-17-38)22-36-33(42)28-20-26(35)8-9-27(28)25-12-14-37(15-13-25)18-19-39-29-6-4-5-7-30(29)43-23-32(39)41/h4-9,20,24-25H,10-19,21-23H2,1-3H3,(H,36,42)

>  <InChI Key>
GGZLXDQZCPDNHC-UHFFFAOYSA-N

