
 CHEMBL460630

 71 74  0  0  0  0  0  0  0  0999 V2000
    5.0301   -0.8379    2.8884 C   0  0  0  0  0
    5.7416    0.3624    3.1674 O   0  0  0  0  0
    5.4708    1.4249    2.3497 C   0  0  0  0  0
    4.9266    1.3435    1.0686 C   0  0  0  0  0
    4.6943    2.5075    0.3278 C   0  0  0  0  0
    5.0110    3.7652    0.8566 C   0  0  0  0  0
    5.5654    3.8393    2.1403 C   0  0  0  0  0
    5.8021    2.6746    2.8741 C   0  0  0  0  0
    4.7199    5.0207    0.0722 C   0  0  0  0  0
    5.9367    5.8872   -0.1915 C   0  0  0  0  0
    5.9825    7.0578    0.1811 O   0  0  0  0  0
    6.9345    5.2794   -0.9298 N   0  0  0  0  0
    8.1545    5.9890   -1.3102 C   0  0  0  0  0
    9.3983    5.3411   -0.6914 C   0  0  0  0  0
    9.9408    4.1650   -1.5049 C   0  0  0  0  0
   10.1310    4.5851   -2.8924 N   0  0  0  0  0
    8.8527    4.9110   -3.5193 C   0  0  0  0  0
    8.2547    6.1374   -2.8327 C   0  0  0  0  0
   10.9868    3.6940   -3.6821 C   0  0  0  0  0
   10.4216    2.3089   -4.0258 C   0  0  0  0  0
   11.4487    1.4671   -4.8151 C   0  0  0  0  0
   10.9920    0.0279   -4.9909 C   0  0  0  0  0
    9.7860   -0.2958   -5.6338 C   0  0  0  0  0
    9.3989   -1.6287   -5.7902 C   0  0  0  0  0
   10.2094   -2.6538   -5.3071 C   0  0  0  0  0
   11.4113   -2.3490   -4.6732 C   0  0  0  0  0
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   11.7231    2.0494   -6.1225 N   0  0  0  0  0
   12.9647    2.5376   -6.4746 C   0  0  0  0  0
   13.9192    2.5156   -5.6967 O   0  0  0  0  0
   13.0192    3.1180   -7.9130 C   0  0  0  0  0
   12.0025    4.2351   -8.2839 C   0  0  0  0  0
   13.1148    4.8865   -9.1247 C   0  0  0  0  0
   14.1271    4.1671   -8.2161 C   0  0  0  0  0
    5.2282   -1.5404    3.7036 H   0  0  0  0  0
    5.3819   -1.2988    1.9605 H   0  0  0  0  0
    3.9492   -0.6602    2.8559 H   0  0  0  0  0
    4.6761    0.3896    0.6167 H   0  0  0  0  0
    4.2538    2.4203   -0.6631 H   0  0  0  0  0
    5.8102    4.8033    2.5836 H   0  0  0  0  0
    6.2316    2.7443    3.8708 H   0  0  0  0  0
    3.9817    5.6143    0.6265 H   0  0  0  0  0
    4.2653    4.7833   -0.8971 H   0  0  0  0  0
    6.8610    4.2885   -1.1237 H   0  0  0  0  0
    8.0803    7.0013   -0.8948 H   0  0  0  0  0
    9.1955    5.0174    0.3366 H   0  0  0  0  0
   10.1865    6.1038   -0.6292 H   0  0  0  0  0
   10.8971    3.8621   -1.0618 H   0  0  0  0  0
    9.2633    3.3052   -1.4338 H   0  0  0  0  0
    8.9958    5.1512   -4.5800 H   0  0  0  0  0
    8.1528    4.0673   -3.4693 H   0  0  0  0  0
    8.8967    7.0005   -3.0541 H   0  0  0  0  0
    7.2721    6.3601   -3.2660 H   0  0  0  0  0
   11.9447    3.5761   -3.1589 H   0  0  0  0  0
   11.2356    4.2216   -4.6115 H   0  0  0  0  0
    9.4985    2.4201   -4.6071 H   0  0  0  0  0
   10.1593    1.7800   -3.1008 H   0  0  0  0  0
   12.3782    1.4593   -4.2324 H   0  0  0  0  0
    9.1383    0.4854   -6.0223 H   0  0  0  0  0
    8.4648   -1.8684   -6.2913 H   0  0  0  0  0
    9.9075   -3.6907   -5.4285 H   0  0  0  0  0
   12.0484   -3.1470   -4.3006 H   0  0  0  0  0
   12.7517   -0.8012   -4.0327 H   0  0  0  0  0
   10.9928    2.0294   -6.8196 H   0  0  0  0  0
   13.0241    2.3081   -8.6579 H   0  0  0  0  0
   11.6756    4.8469   -7.4348 H   0  0  0  0  0
   11.1230    3.9079   -8.8446 H   0  0  0  0  0
   13.1378    4.5469  -10.1663 H   0  0  0  0  0
   13.1493    5.9786   -9.1038 H   0  0  0  0  0
   15.0185    3.7830   -8.7192 H   0  0  0  0  0
   14.4377    4.7611   -7.3484 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  9  1  0  0  0
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  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 28 64  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 34  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
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 34 70  1  0  0  0
 34 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL460630

>  <PubChem CID>
44590584

>  <Formula>
C28H37N3O3

>  <Molecular Weight>
463.622000

>  <IUPAC Name>
N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC(=O)NC2CCN(CC2)CCC(C3=CC=CC=C3)NC(=O)C4CCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC(=O)NC2CCN(CC2)CC[C@@H](C3=CC=CC=C3)NC(=O)C4CCC4

>  <InChI Std. ID>
InChI=1S/C28H37N3O3/c1-34-25-12-10-21(11-13-25)20-27(32)29-24-14-17-31(18-15-24)19-16-26(22-6-3-2-4-7-22)30-28(33)23-8-5-9-23/h2-4,6-7,10-13,23-24,26H,5,8-9,14-20H2,1H3,(H,29,32)(H,30,33)/t26-/m0/s1

>  <InChI Key>
ASIKSLWAHFCDDC-SANMLTNESA-N

