
 CHEMBL389858

 61 63  0  0  0  0  0  0  0  0999 V2000
    8.2692   -0.9495    2.7814 C   0  0  0  0  0
    8.9778    0.3299    2.3043 C   0  0  0  0  0
    9.0163    1.3475    3.4623 C   0  0  0  0  0
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    8.5495    0.7621   -0.1692 N   0  0  0  0  0
    7.5934    1.4599   -0.8676 C   0  0  0  0  0
    6.6940    2.0518   -0.0107 C   0  0  0  0  0
    7.0985    1.6392    1.2335 N   0  0  0  0  0
    5.4668    2.8814   -0.2209 C   0  0  0  0  0
    5.5002    4.3183    0.3508 C   0  0  0  0  0
    5.5157    4.3728    1.9024 C   0  0  0  0  0
    5.8319    3.4004    2.5963 O   0  0  0  0  0
    5.1477    5.5495    2.5130 N   0  0  0  0  0
    4.5643    6.7285    1.8915 C   0  0  0  0  0
    4.2402    7.6658    3.0512 C   0  0  0  0  0
    4.1178    6.7331    4.2531 C   0  0  0  0  0
    5.1718    5.6699    3.9666 C   0  0  0  0  0
    6.5692    6.0969    4.4653 C   0  0  0  0  0
    7.4882    6.4646    3.7381 O   0  0  0  0  0
    6.7308    6.0909    5.8240 N   0  0  0  0  0
    6.5889    5.1136   -0.2293 N   0  0  0  0  0
    6.3550    6.0331   -1.2261 C   0  0  0  0  0
    5.2229    6.3198   -1.6047 O   0  0  0  0  0
    7.6049    6.6743   -1.8071 C   0  0  0  0  0
    7.3040    7.4844   -3.0743 C   0  0  0  0  0
    8.4804    8.4354   -3.2274 C   0  0  0  0  0
    8.8614    8.6813   -1.7938 C   0  0  0  0  0
    9.6225    9.5715   -1.4365 O   0  0  0  0  0
    8.2194    7.6949   -0.8489 C   0  0  0  0  0
    8.2289   -1.7040    1.9870 H   0  0  0  0  0
    7.2369   -0.7452    3.0901 H   0  0  0  0  0
    8.7886   -1.3937    3.6384 H   0  0  0  0  0
    8.0142    1.5594    3.8532 H   0  0  0  0  0
    9.4528    2.3004    3.1411 H   0  0  0  0  0
    9.6129    0.9706    4.3011 H   0  0  0  0  0
   10.4642   -0.7730    1.1291 H   0  0  0  0  0
   10.9848   -0.4023    2.7778 H   0  0  0  0  0
   10.9592    0.8722    1.5492 H   0  0  0  0  0
    7.6052    1.4893   -1.9491 H   0  0  0  0  0
    6.6558    1.9089    2.1068 H   0  0  0  0  0
    4.6124    2.3457    0.2135 H   0  0  0  0  0
    5.2770    2.9413   -1.3009 H   0  0  0  0  0
    4.5452    4.7645    0.0490 H   0  0  0  0  0
    3.6580    6.4282    1.3566 H   0  0  0  0  0
    5.2688    7.1807    1.1898 H   0  0  0  0  0
    5.0669    8.3682    3.2097 H   0  0  0  0  0
    3.3313    8.2476    2.8755 H   0  0  0  0  0
    4.2550    7.2572    5.2033 H   0  0  0  0  0
    3.1218    6.2723    4.2554 H   0  0  0  0  0
    4.9191    4.7145    4.4405 H   0  0  0  0  0
    6.0903    5.6175    6.4467 H   0  0  0  0  0
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    7.5379    4.8578    0.0216 H   0  0  0  0  0
    8.3333    5.8892   -2.0463 H   0  0  0  0  0
    6.3788    8.0654   -2.9684 H   0  0  0  0  0
    7.1835    6.8420   -3.9528 H   0  0  0  0  0
    9.3177    7.9591   -3.7464 H   0  0  0  0  0
    8.1910    9.3616   -3.7270 H   0  0  0  0  0
    8.9723    7.2373   -0.2033 H   0  0  0  0  0
    7.4657    8.2130   -0.2489 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 11 22  1  0  0  0
 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL389858

>  <PubChem CID>
44422098

>  <Formula>
C21H31N5O4

>  <Molecular Weight>
417.510000

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

>  <XlogP>
-0.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=NC=C(N1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)C3

>  <Isomeric SMILES>
CC(C)(C)C1=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/C21H31N5O4/c1-21(2,3)20-23-11-13(24-20)10-15(25-18(29)12-6-7-14(27)9-12)19(30)26-8-4-5-16(26)17(22)28/h11-12,15-16H,4-10H2,1-3H3,(H2,22,28)(H,23,24)(H,25,29)/t12-,15+,16+/m1/s1

>  <InChI Key>
KTHCCJBWKFJHQW-KCXAZCMYSA-N

