
 CHEMBL3759969

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.3215   -0.5189    1.6421 C   0  0  0  0  0
    3.3379   -0.0938    0.2845 O   0  0  0  0  0
    2.4863    1.0417    0.0275 C   0  0  0  0  0
    2.4496    1.2467   -1.5066 C   0  0  0  0  0
    1.7603    2.4557   -1.9984 N   0  0  0  0  0
    2.0652    3.6654   -1.2006 C   0  0  0  0  0
    2.0853    3.4615    0.3089 C   0  0  0  0  0
    3.0232    2.3219    0.7031 C   0  0  0  0  0
    4.4280    2.5127    0.3138 N   0  0  0  0  0
    5.2077    3.6088    0.6095 C   0  0  0  0  0
    4.8114    4.5653    1.2585 O   0  0  0  0  0
    6.5784    3.5665    0.0057 C   0  0  0  0  0
    6.7129    3.0319   -1.2874 C   0  0  0  0  0
    7.9629    2.9810   -1.9009 C   0  0  0  0  0
    9.1101    3.4370   -1.2357 C   0  0  0  0  0
    8.9539    4.0364    0.0229 C   0  0  0  0  0
    7.7033    4.0936    0.6627 C   0  0  0  0  0
    7.5182    4.6053    1.9187 O   0  0  0  0  0
    8.5901    5.3317    2.5058 C   0  0  0  0  0
   10.3588    3.5135   -1.8794 N   0  0  0  0  0
    8.0695    2.3063   -3.4901 Cl  0  0  0  0  0
    2.1545    2.7543   -3.3976 C   0  0  0  0  0
    1.9397    1.6466   -4.4539 C   0  0  0  0  0
    0.4640    1.3420   -4.7325 C   0  0  0  0  0
   -0.2492    2.4872   -5.4496 C   0  0  0  0  0
    0.4858    2.9843   -6.6109 N   0  0  0  0  0
    1.9197    3.2090   -6.4613 C   0  0  0  0  0
    2.6169    2.0398   -5.7775 C   0  0  0  0  0
   -0.2387    3.6667   -7.5839 C   0  0  0  0  0
   -1.4628    3.6992   -7.6229 O   0  0  0  0  0
    0.5663    4.2940   -8.4804 O   0  0  0  0  0
   -0.0682    5.0108   -9.5438 C   0  0  0  0  0
    3.8040   -1.4987    1.6964 H   0  0  0  0  0
    2.2978   -0.6124    2.0162 H   0  0  0  0  0
    3.8938    0.1726    2.2660 H   0  0  0  0  0
    1.4715    0.8155    0.3810 H   0  0  0  0  0
    1.9589    0.3629   -1.9344 H   0  0  0  0  0
    3.4821    1.2162   -1.8818 H   0  0  0  0  0
    3.0341    4.0907   -1.4936 H   0  0  0  0  0
    1.3094    4.4270   -1.4311 H   0  0  0  0  0
    2.3751    4.3985    0.7955 H   0  0  0  0  0
    1.0698    3.2371    0.6614 H   0  0  0  0  0
    3.0228    2.2182    1.7933 H   0  0  0  0  0
    4.9028    1.6651    0.0205 H   0  0  0  0  0
    5.8408    2.6794   -1.8321 H   0  0  0  0  0
    9.8379    4.4526    0.4956 H   0  0  0  0  0
    8.2243    5.7784    3.4351 H   0  0  0  0  0
    8.9282    6.1465    1.8564 H   0  0  0  0  0
    9.4172    4.6614    2.7615 H   0  0  0  0  0
   11.1603    3.4911   -1.2570 H   0  0  0  0  0
   10.4457    2.8557   -2.6528 H   0  0  0  0  0
    3.2210    3.0217   -3.4138 H   0  0  0  0  0
    1.6113    3.6551   -3.7071 H   0  0  0  0  0
    2.4266    0.7251   -4.1137 H   0  0  0  0  0
   -0.0656    1.0916   -3.8065 H   0  0  0  0  0
    0.4126    0.4496   -5.3711 H   0  0  0  0  0
   -1.2438    2.1480   -5.7620 H   0  0  0  0  0
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    2.3878    3.3684   -7.4380 H   0  0  0  0  0
    2.0499    4.1381   -5.8943 H   0  0  0  0  0
    2.6010    1.1739   -6.4525 H   0  0  0  0  0
    3.6725    2.2855   -5.6105 H   0  0  0  0  0
    0.2413    6.0579   -9.4839 H   0  0  0  0  0
   -1.1603    4.9615   -9.5289 H   0  0  0  0  0
    0.2907    4.5974  -10.4904 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  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
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 15 16  1  0  0  0
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 23 28  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3759969

>  <PubChem CID>
68593458

>  <Formula>
C22H33ClN4O5

>  <Molecular Weight>
468.979000

>  <IUPAC Name>
methyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CC3CCN(CC3)C(=O)OC

>  <Isomeric SMILES>
CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CC3CCN(CC3)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C22H33ClN4O5/c1-30-19-11-17(24)16(23)10-15(19)21(28)25-18-6-7-26(13-20(18)31-2)12-14-4-8-27(9-5-14)22(29)32-3/h10-11,14,18,20H,4-9,12-13,24H2,1-3H3,(H,25,28)/t18-,20+/m0/s1

>  <InChI Key>
DBZDEQRZDSXAQA-AZUAARDMSA-N

