
 CHEMBL374625

 58 60  0  0  0  0  0  0  0  0999 V2000
    8.6399   -1.6952   -5.0547 C   0  0  0  0  0
    7.6104   -2.7437   -4.6559 C   0  0  0  0  0
    6.2708   -2.1473   -4.2213 C   0  0  0  0  0
    6.3508   -1.3371   -2.9706 C   0  0  0  0  0
    6.1096   -0.0480   -2.8674 N   0  0  0  0  0
    6.2915    0.2624   -1.5470 C   0  0  0  0  0
    6.6431   -0.8541   -0.8188 C   0  0  0  0  0
    6.6683   -1.8703   -1.7442 N   0  0  0  0  0
    6.9705   -1.0387    0.6335 C   0  0  0  0  0
    8.0843   -0.0870    1.1070 C   0  0  0  0  0
    8.3223   -0.2453    2.6205 C   0  0  0  0  0
    8.8698   -1.2609    3.0635 O   0  0  0  0  0
    7.8960    0.7704    3.4477 N   0  0  0  0  0
    7.2098    1.9929    3.0522 C   0  0  0  0  0
    7.0154    2.7798    4.3425 C   0  0  0  0  0
    7.1123    1.7171    5.4342 C   0  0  0  0  0
    8.1697    0.7598    4.8826 C   0  0  0  0  0
    9.5959    1.2713    5.1999 C   0  0  0  0  0
   10.4113    1.6335    4.3585 O   0  0  0  0  0
    9.9202    1.3301    6.5281 N   0  0  0  0  0
    9.3470   -0.3782    0.4291 N   0  0  0  0  0
    9.9969    0.5946   -0.2915 C   0  0  0  0  0
    9.5977    1.7513   -0.3710 O   0  0  0  0  0
   11.2348    0.0951   -1.0050 C   0  0  0  0  0
   11.6515    1.0360   -2.1371 C   0  0  0  0  0
   13.0979    0.6756   -2.4236 C   0  0  0  0  0
   13.5813    0.2667   -1.0579 C   0  0  0  0  0
   14.7617    0.0993   -0.7794 O   0  0  0  0  0
   12.4515    0.0425   -0.0857 C   0  0  0  0  0
    9.5550   -2.1842   -5.4049 H   0  0  0  0  0
    8.9074   -1.0529   -4.2101 H   0  0  0  0  0
    8.2642   -1.0632   -5.8658 H   0  0  0  0  0
    8.0250   -3.3742   -3.8615 H   0  0  0  0  0
    7.4336   -3.3978   -5.5190 H   0  0  0  0  0
    5.5494   -2.9590   -4.0694 H   0  0  0  0  0
    5.8704   -1.5234   -5.0291 H   0  0  0  0  0
    6.1725    1.2795   -1.1943 H   0  0  0  0  0
    6.8921   -2.8395   -1.5681 H   0  0  0  0  0
    7.2622   -2.0811    0.8175 H   0  0  0  0  0
    6.0600   -0.8628    1.2209 H   0  0  0  0  0
    7.7898    0.9375    0.8740 H   0  0  0  0  0
    6.2532    1.7167    2.5973 H   0  0  0  0  0
    7.8094    2.5522    2.3282 H   0  0  0  0  0
    7.8245    3.5107    4.4598 H   0  0  0  0  0
    6.0669    3.3238    4.3612 H   0  0  0  0  0
    7.3552    2.1524    6.4074 H   0  0  0  0  0
    6.1500    1.1978    5.5223 H   0  0  0  0  0
    8.0700   -0.2527    5.2879 H   0  0  0  0  0
    9.3247    0.9832    7.2664 H   0  0  0  0  0
   10.8518    1.6473    6.7635 H   0  0  0  0  0
    9.8353   -1.2239    0.7034 H   0  0  0  0  0
   11.0332   -0.9008   -1.4223 H   0  0  0  0  0
   11.5894    2.0871   -1.8285 H   0  0  0  0  0
   11.0157    0.9180   -3.0206 H   0  0  0  0  0
   13.1686   -0.1811   -3.0996 H   0  0  0  0  0
   13.6607    1.5268   -2.8112 H   0  0  0  0  0
   12.5490   -0.9325    0.3983 H   0  0  0  0  0
   12.4520    0.8409    0.6620 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
 10 41  1  0  0  0
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 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL374625

>  <PubChem CID>
44422092

>  <Formula>
C20H29N5O4

>  <Molecular Weight>
403.483000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(1R)-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+/m1/s1

>  <InChI Key>
DZUMYPZALGFWNE-KCXAZCMYSA-N

