
 CHEMBL179886

 77 79  0  0  0  0  0  0  0  0999 V2000
    8.8701    5.8182    4.0420 C   0  0  0  0  0
    9.3900    7.1955    3.6313 C   0  0  0  0  0
   10.5456    7.6277    4.5408 C   0  0  0  0  0
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    8.7264    7.5733    1.2299 C   0  0  0  0  0
   10.7252    7.6341   -1.8904 O   0  0  0  0  0
   10.1529    8.6513   -2.7227 C   0  0  0  0  0
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    8.8267   10.7756   -2.8004 N   0  0  0  0  0
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    4.3409    9.4257   -3.5660 C   0  0  0  0  0
    2.8987    9.2833   -4.0644 C   0  0  0  0  0
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    1.2089    9.5935   -5.7522 C   0  0  0  0  0
    0.8779    9.8944   -7.2215 C   0  0  0  0  0
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    3.4195    8.9199   -6.4345 C   0  0  0  0  0
    7.9964    5.5319    3.4458 H   0  0  0  0  0
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    9.6338    5.0444    3.9079 H   0  0  0  0  0
    8.5844    7.9237    3.8005 H   0  0  0  0  0
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   10.2026    7.7207    5.5771 H   0  0  0  0  0
   10.9461    8.6003    4.2337 H   0  0  0  0  0
   11.8020    6.6112    2.3190 H   0  0  0  0  0
   12.2849    6.8397   -0.0703 H   0  0  0  0  0
    8.1982    7.9785   -0.7939 H   0  0  0  0  0
    7.7177    7.7884    1.5769 H   0  0  0  0  0
   12.1552    9.4101   -3.1356 H   0  0  0  0  0
   10.9876    9.7963   -4.4114 H   0  0  0  0  0
   11.6415    8.1522   -4.2492 H   0  0  0  0  0
    8.1429    7.7954   -2.9520 H   0  0  0  0  0
    9.3637    7.0269   -3.9526 H   0  0  0  0  0
    8.7216    8.6137   -4.3998 H   0  0  0  0  0
    8.8018   10.6685   -3.8070 H   0  0  0  0  0
    8.3644   12.0084   -1.1691 H   0  0  0  0  0
   10.0090   13.2700   -2.4895 H   0  0  0  0  0
    8.5180   14.1816   -2.3708 H   0  0  0  0  0
   10.8282   12.4446   -4.6425 H   0  0  0  0  0
   10.6613   12.5046   -7.1053 H   0  0  0  0  0
    8.6597   13.4800   -8.1992 H   0  0  0  0  0
    6.8257   14.4194   -6.8166 H   0  0  0  0  0
    6.9707   14.3686   -4.3607 H   0  0  0  0  0
    6.8302   10.2096   -3.2868 H   0  0  0  0  0
    4.8284   11.3234   -4.5154 H   0  0  0  0  0
    4.1716   11.4772   -2.8767 H   0  0  0  0  0
    4.3961    9.0008   -2.5582 H   0  0  0  0  0
    5.0234    8.8202   -4.1761 H   0  0  0  0  0
    2.2600    9.8704   -3.3924 H   0  0  0  0  0
    2.5991    8.2339   -3.9439 H   0  0  0  0  0
    0.6386   10.2815   -5.1174 H   0  0  0  0  0
    0.8767    8.5715   -5.5275 H   0  0  0  0  0
   -0.1846    9.7042   -7.4054 H   0  0  0  0  0
    1.0774   10.9427   -7.4711 H   0  0  0  0  0
    3.5627    8.5788   -8.5701 H   0  0  0  0  0
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    3.2463    7.8512   -6.2551 H   0  0  0  0  0
    4.4919    9.1152   -6.3298 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL179886

>  <PubChem CID>
44390988

>  <Formula>
C29H41N3O4

>  <Molecular Weight>
495.664000

>  <IUPAC Name>
2-methyl-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-2-(4-propan-2-ylphenoxy)propanamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)OC(C)(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NCCCN3CCOCC3

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)OC(C)(C)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCCCN3CCOCC3

>  <InChI Std. ID>
InChI=1S/C29H41N3O4/c1-22(2)24-11-13-25(14-12-24)36-29(3,4)28(34)31-26(21-23-9-6-5-7-10-23)27(33)30-15-8-16-32-17-19-35-20-18-32/h5-7,9-14,22,26H,8,15-21H2,1-4H3,(H,30,33)(H,31,34)/t26-/m1/s1

>  <InChI Key>
AVIXBFZEMMRRMZ-AREMUKBSSA-N

