
 CHEMBL224715

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.9506   -4.2407    3.5913 C   0  0  0  0  0
    5.3383   -3.8643    4.0909 C   0  0  0  0  0
    6.4615   -4.3130    3.1543 C   0  0  0  0  0
    6.4782   -3.5943    1.8470 C   0  0  0  0  0
    6.2870   -4.1163    0.6539 N   0  0  0  0  0
    6.4644   -3.0889   -0.2365 C   0  0  0  0  0
    6.7678   -1.9130    0.4155 C   0  0  0  0  0
    6.7648   -2.2568    1.7466 N   0  0  0  0  0
    7.0170   -0.5268   -0.1016 C   0  0  0  0  0
    8.3197    0.1507    0.3803 C   0  0  0  0  0
    8.1990    0.5038    1.8794 C   0  0  0  0  0
    8.4445   -0.3329    2.7535 O   0  0  0  0  0
    7.6646    1.7338    2.1979 N   0  0  0  0  0
    7.4189    2.8470    1.2913 C   0  0  0  0  0
    6.9658    3.9924    2.1862 C   0  0  0  0  0
    6.3943    3.2816    3.4101 C   0  0  0  0  0
    7.3345    2.0869    3.5747 C   0  0  0  0  0
    8.5773    2.4803    4.3999 C   0  0  0  0  0
    9.7001    2.6494    3.9327 O   0  0  0  0  0
    8.3448    2.6994    5.7311 N   0  0  0  0  0
    9.5142   -0.6445    0.1105 N   0  0  0  0  0
   10.0699   -0.6530   -1.1482 C   0  0  0  0  0
    9.6243    0.0260   -2.0686 O   0  0  0  0  0
   11.3100   -1.5152   -1.2841 C   0  0  0  0  0
   11.6760   -1.7759   -2.7493 C   0  0  0  0  0
   13.1502   -2.1443   -2.7291 C   0  0  0  0  0
   13.6498   -1.3202   -1.5757 C   0  0  0  0  0
   14.8362   -1.1204   -1.3477 O   0  0  0  0  0
   12.5328   -0.7964   -0.7119 C   0  0  0  0  0
    3.1989   -3.9865    4.3459 H   0  0  0  0  0
    3.8809   -5.3153    3.3952 H   0  0  0  0  0
    3.6976   -3.7031    2.6726 H   0  0  0  0  0
    5.4924   -4.3407    5.0669 H   0  0  0  0  0
    5.3817   -2.7815    4.2585 H   0  0  0  0  0
    6.3848   -5.3920    2.9751 H   0  0  0  0  0
    7.4245   -4.1474    3.6532 H   0  0  0  0  0
    6.3625   -3.2509   -1.3024 H   0  0  0  0  0
    7.0036   -1.6531    2.5262 H   0  0  0  0  0
    6.1544    0.0959    0.1683 H   0  0  0  0  0
    7.0309   -0.5728   -1.1985 H   0  0  0  0  0
    8.4381    1.0783   -0.1879 H   0  0  0  0  0
    6.6341    2.5525    0.5874 H   0  0  0  0  0
    8.3289    3.0961    0.7372 H   0  0  0  0  0
    7.8290    4.6026    2.4788 H   0  0  0  0  0
    6.2416    4.6468    1.6938 H   0  0  0  0  0
    6.3430    3.9397    4.2818 H   0  0  0  0  0
    5.3802    2.9288    3.1838 H   0  0  0  0  0
    6.8441    1.2411    4.0702 H   0  0  0  0  0
    7.4743    2.4704    6.1890 H   0  0  0  0  0
    9.1471    2.9252    6.3061 H   0  0  0  0  0
    9.7896   -1.3279    0.8078 H   0  0  0  0  0
   11.1526   -2.4718   -0.7704 H   0  0  0  0  0
   11.5346   -0.8788   -3.3656 H   0  0  0  0  0
   11.0631   -2.5698   -3.1882 H   0  0  0  0  0
   13.2963   -3.2039   -2.5021 H   0  0  0  0  0
   13.6512   -1.8731   -3.6610 H   0  0  0  0  0
   12.7015   -1.0600    0.3352 H   0  0  0  0  0
   12.4748    0.2910   -0.8254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
 11 12  2  0  0  0
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 27 28  2  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224715

>  <PubChem CID>
44422106

>  <Formula>
C20H29N5O4

>  <Molecular Weight>
403.483000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]-3-(2-propyl-1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=NC=C(N1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)C3

>  <Isomeric SMILES>
CCCC1=NC=C(N1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@H]3CCC(=O)C3

>  <InChI Std. ID>
InChI=1S/C20H29N5O4/c1-2-4-17-22-11-13(23-17)10-15(24-19(28)12-6-7-14(26)9-12)20(29)25-8-3-5-16(25)18(21)27/h11-12,15-16H,2-10H2,1H3,(H2,21,27)(H,22,23)(H,24,28)/t12-,15-,16-/m0/s1

>  <InChI Key>
DZUMYPZALGFWNE-RCBQFDQVSA-N

