
 CHEMBL590364

 81 84  0  0  0  0  0  0  0  0999 V2000
    6.1938    2.7310   -5.4594 C   0  0  0  0  0
    5.7483    4.0509   -4.8500 C   0  0  0  0  0
    5.5955    5.1699   -5.8838 C   0  0  0  0  0
    6.9085    5.6013   -6.5384 C   0  0  0  0  0
    7.8754    6.0001   -5.5544 O   0  0  0  0  0
    7.7430    7.2676   -5.0801 C   0  0  0  0  0
    6.8785    8.0494   -5.4588 O   0  0  0  0  0
    8.6759    7.5746   -4.1115 N   0  0  0  0  0
    8.5405    8.8190   -3.3619 C   0  0  0  0  0
    8.0794    8.5239   -1.9286 C   0  0  0  0  0
    8.9635    7.5407   -1.2752 N   0  0  0  0  0
    9.2039    6.3109   -2.0518 C   0  0  0  0  0
    9.5918    6.6029   -3.5112 C   0  0  0  0  0
    9.2380    7.5153    0.0914 C   0  0  0  0  0
    9.7534    6.5241    0.6153 O   0  0  0  0  0
    8.8971    8.7753    0.9324 C   0  0  0  0  0
    9.1413    8.5149    2.4318 C   0  0  0  0  0
    8.6208    9.6310    3.3383 C   0  0  0  0  0
    8.7354    9.2687    4.7932 C   0  0  0  0  0
    8.7473    8.1523    5.2815 O   0  0  0  0  0
    8.7832   10.3598    5.5846 O   0  0  0  0  0
    9.6937    9.8977    0.4382 N   0  0  0  0  0
    9.2643   11.2058    0.4959 C   0  0  0  0  0
    8.1878   11.5487    0.9675 O   0  0  0  0  0
   10.2295   12.2100   -0.0454 C   0  0  0  0  0
   10.1994   13.5065    0.4551 C   0  0  0  0  0
   11.1116   14.4528   -0.0143 C   0  0  0  0  0
   12.0048   13.9955   -0.9982 C   0  0  0  0  0
   11.9723   12.6741   -1.4711 C   0  0  0  0  0
   11.0958   11.7649   -0.9873 N   0  0  0  0  0
   12.8738   12.1921   -2.5406 C   0  0  0  0  0
   14.1923   12.6641   -2.6791 C   0  0  0  0  0
   15.0226   12.2145   -3.7114 C   0  0  0  0  0
   14.5545   11.2760   -4.6260 C   0  0  0  0  0
   13.2585   10.7846   -4.5080 C   0  0  0  0  0
   12.4307   11.2381   -3.4764 C   0  0  0  0  0
   11.1934   15.7573    0.5082 N   0  0  0  0  0
   10.1798   16.1696    1.5147 C   0  0  0  0  0
   10.5388   17.5200    2.1523 C   0  0  0  0  0
   10.7296   18.5379    1.1625 O   0  0  0  0  0
   11.8074   18.1645    0.2964 C   0  0  0  0  0
   11.5106   16.8515   -0.4471 C   0  0  0  0  0
    6.2064    1.9488   -4.6938 H   0  0  0  0  0
    7.2017    2.8018   -5.8784 H   0  0  0  0  0
    5.5097    2.4160   -6.2538 H   0  0  0  0  0
    6.4530    4.3490   -4.0652 H   0  0  0  0  0
    4.7796    3.8980   -4.3594 H   0  0  0  0  0
    5.1497    6.0310   -5.3721 H   0  0  0  0  0
    4.8875    4.8628   -6.6623 H   0  0  0  0  0
    6.7372    6.4080   -7.2616 H   0  0  0  0  0
    7.3466    4.7728   -7.1042 H   0  0  0  0  0
    7.8398    9.5048   -3.8475 H   0  0  0  0  0
    9.5254    9.2982   -3.3489 H   0  0  0  0  0
    8.0162    9.4570   -1.3718 H   0  0  0  0  0
    7.0752    8.0823   -1.9348 H   0  0  0  0  0
    9.9873    5.7047   -1.5849 H   0  0  0  0  0
    8.2728    5.7320   -2.0183 H   0  0  0  0  0
   10.5921    7.0509   -3.5436 H   0  0  0  0  0
    9.6292    5.6705   -4.0815 H   0  0  0  0  0
    7.8318    8.9946    0.7936 H   0  0  0  0  0
   10.2126    8.3655    2.6209 H   0  0  0  0  0
    8.6485    7.5747    2.7130 H   0  0  0  0  0
    7.5665    9.8424    3.1298 H   0  0  0  0  0
    9.2074   10.5408    3.1754 H   0  0  0  0  0
    8.8294    9.9907    6.4908 H   0  0  0  0  0
   10.6027    9.7226    0.0146 H   0  0  0  0  0
    9.4612   13.7361    1.2142 H   0  0  0  0  0
   12.7510   14.6641   -1.4092 H   0  0  0  0  0
   14.6007   13.3832   -1.9725 H   0  0  0  0  0
   16.0370   12.5962   -3.7965 H   0  0  0  0  0
   15.2000   10.9255   -5.4271 H   0  0  0  0  0
   12.8872   10.0503   -5.2184 H   0  0  0  0  0
   11.4178   10.8466   -3.4108 H   0  0  0  0  0
   10.1157   15.4401    2.3296 H   0  0  0  0  0
    9.2018   16.2505    1.0239 H   0  0  0  0  0
    9.7264   17.8446    2.8104 H   0  0  0  0  0
   11.4463   17.4373    2.7626 H   0  0  0  0  0
   11.9488   18.9747   -0.4260 H   0  0  0  0  0
   12.7291   18.0820    0.8857 H   0  0  0  0  0
   10.6529   16.9953   -1.1154 H   0  0  0  0  0
   12.3919   16.6309   -1.0549 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  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 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
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 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
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 12 57  1  0  0  0
 13 58  1  0  0  0
 13 59  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
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 27 28  2  0  0  0
 27 37  1  0  0  0
 28 29  1  0  0  0
 28 68  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
 39 40  1  0  0  0
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 42 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL590364

>  <PubChem CID>
45140930

>  <Formula>
C30H39N5O7

>  <Molecular Weight>
581.670000

>  <IUPAC Name>
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[(4-morpholin-4-yl-6-phenylpyridine-2-carbonyl)amino]-5-oxopentanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCOCC4

>  <Isomeric SMILES>
CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C30H39N5O7/c1-2-3-17-42-30(40)35-13-11-34(12-14-35)29(39)24(9-10-27(36)37)32-28(38)26-21-23(33-15-18-41-19-16-33)20-25(31-26)22-7-5-4-6-8-22/h4-8,20-21,24H,2-3,9-19H2,1H3,(H,32,38)(H,36,37)/t24-/m0/s1

>  <InChI Key>
BTPWGIJDXVOFJA-DEOSSOPVSA-N

