
 CHEMBL389955

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.4940    5.6707   -4.4841 C   0  0  0  0  0
    4.3746    4.5059   -4.9704 C   0  0  0  0  0
    3.4830    3.5033   -5.7272 C   0  0  0  0  0
    5.4396    5.0628   -5.9312 C   0  0  0  0  0
    5.0639    3.7818   -3.8324 C   0  0  0  0  0
    5.8612    2.7381   -3.9566 N   0  0  0  0  0
    6.2181    2.3773   -2.6869 C   0  0  0  0  0
    5.6477    3.2160   -1.7563 C   0  0  0  0  0
    4.9312    4.1188   -2.5054 N   0  0  0  0  0
    5.7073    3.1978   -0.2611 C   0  0  0  0  0
    5.5687    4.5690    0.4271 C   0  0  0  0  0
    5.5618    4.3973    1.9664 C   0  0  0  0  0
    5.7630    3.2992    2.4951 O   0  0  0  0  0
    5.2888    5.5057    2.7435 N   0  0  0  0  0
    4.9768    6.8535    2.2870 C   0  0  0  0  0
    4.7829    7.6705    3.5555 C   0  0  0  0  0
    4.3107    6.6406    4.5721 C   0  0  0  0  0
    5.0767    5.3756    4.1884 C   0  0  0  0  0
    6.4343    5.2651    4.9062 C   0  0  0  0  0
    7.0948    6.2192    5.3040 O   0  0  0  0  0
    6.9271    3.9907    4.9894 N   0  0  0  0  0
    6.6422    5.4789    0.0148 N   0  0  0  0  0
    6.4141    6.5400   -0.8304 C   0  0  0  0  0
    5.3012    6.7940   -1.2815 O   0  0  0  0  0
    7.6511    7.3674   -1.1235 C   0  0  0  0  0
    8.6228    6.6136   -2.0325 C   0  0  0  0  0
    9.5347    7.6901   -2.6043 C   0  0  0  0  0
    8.6162    8.8807   -2.6548 C   0  0  0  0  0
    8.8834    9.9240   -3.2361 O   0  0  0  0  0
    7.3413    8.6552   -1.8878 C   0  0  0  0  0
    4.0848    6.4290   -3.9573 H   0  0  0  0  0
    2.7092    5.3241   -3.8012 H   0  0  0  0  0
    2.9986    6.1688   -5.3256 H   0  0  0  0  0
    2.7263    3.0670   -5.0641 H   0  0  0  0  0
    4.0702    2.6751   -6.1414 H   0  0  0  0  0
    2.9596    3.9863   -6.5600 H   0  0  0  0  0
    6.0937    5.7819   -5.4238 H   0  0  0  0  0
    4.9763    5.5736   -6.7830 H   0  0  0  0  0
    6.0775    4.2657   -6.3308 H   0  0  0  0  0
    6.8595    1.5231   -2.5090 H   0  0  0  0  0
    4.4248    4.9228   -2.1542 H   0  0  0  0  0
    6.6588    2.7369    0.0381 H   0  0  0  0  0
    4.9140    2.5286    0.0977 H   0  0  0  0  0
    4.5960    4.9987    0.1589 H   0  0  0  0  0
    4.0631    6.8147    1.6859 H   0  0  0  0  0
    5.7930    7.2602    1.6888 H   0  0  0  0  0
    5.7390    8.1018    3.8746 H   0  0  0  0  0
    4.0740    8.4920    3.4192 H   0  0  0  0  0
    4.4796    6.9634    5.6036 H   0  0  0  0  0
    3.2345    6.4731    4.4395 H   0  0  0  0  0
    4.4835    4.4804    4.4096 H   0  0  0  0  0
    6.5908    3.2990    4.3199 H   0  0  0  0  0
    7.8758    3.8899    5.3237 H   0  0  0  0  0
    7.5800    5.2837    0.3453 H   0  0  0  0  0
    8.1423    7.6190   -0.1738 H   0  0  0  0  0
    8.0810    6.1078   -2.8425 H   0  0  0  0  0
    9.1910    5.8486   -1.4934 H   0  0  0  0  0
   10.3646    7.9106   -1.9267 H   0  0  0  0  0
    9.9022    7.4286   -3.5986 H   0  0  0  0  0
    7.1484    9.4868   -1.2049 H   0  0  0  0  0
    6.5181    8.5500   -2.6000 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
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
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 17 50  1  0  0  0
 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL389955

>  <PubChem CID>
44422111

>  <Formula>
C21H31N5O4

>  <Molecular Weight>
417.510000

>  <IUPAC Name>
(2S)-1-[(2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[[(1S)-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-/m0/s1

>  <InChI Key>
KTHCCJBWKFJHQW-RCBQFDQVSA-N

