
 CHEMBL382714

 60 62  0  0  0  0  0  0  0  0999 V2000
    9.9715   -1.5622    1.3624 C   0  0  0  0  0
    8.5717   -1.9518    1.8629 C   0  0  0  0  0
    8.2728   -3.4037    1.4395 C   0  0  0  0  0
    8.5493   -1.8953    3.4029 C   0  0  0  0  0
    7.5422   -1.0189    1.2554 C   0  0  0  0  0
    6.8643   -1.2079    0.1370 N   0  0  0  0  0
    6.0217   -0.1341    0.0131 C   0  0  0  0  0
    6.2035    0.7533    1.0480 C   0  0  0  0  0
    7.2032    0.1935    1.8067 N   0  0  0  0  0
    5.5222    2.0307    1.4285 C   0  0  0  0  0
    6.2840    3.3245    1.0647 C   0  0  0  0  0
    7.5233    3.5498    1.9682 C   0  0  0  0  0
    8.0614    2.6209    2.5804 O   0  0  0  0  0
    8.0468    4.8244    2.0465 N   0  0  0  0  0
    9.2075    5.0912    2.8790 C   0  0  0  0  0
    9.3793    6.6018    2.8520 C   0  0  0  0  0
    8.7447    7.0011    1.5229 C   0  0  0  0  0
    7.5472    6.0508    1.4170 C   0  0  0  0  0
    6.3198    6.6161    2.1683 C   0  0  0  0  0
    5.7511    6.0383    3.0909 O   0  0  0  0  0
    5.8444    7.8162    1.7212 N   0  0  0  0  0
    6.6329    3.3587   -0.3596 N   0  0  0  0  0
    5.7057    3.7504   -1.3013 C   0  0  0  0  0
    4.6654    4.3322   -1.0024 O   0  0  0  0  0
    6.0604    3.4327   -2.7674 C   0  0  0  0  0
    6.2338    4.7100   -3.5791 C   0  0  0  0  0
    7.7326    4.9955   -3.5050 C   0  0  0  0  0
    8.3303    3.6243   -3.3170 C   0  0  0  0  0
    9.5040    3.3271   -3.4272 O   0  0  0  0  0
    7.3255    2.7626   -2.9355 N   0  0  0  0  0
   10.2299   -0.5381    1.6559 H   0  0  0  0  0
   10.0331   -1.6157    0.2693 H   0  0  0  0  0
   10.7385   -2.2296    1.7726 H   0  0  0  0  0
    8.3114   -3.5229    0.3506 H   0  0  0  0  0
    7.2746   -3.7157    1.7697 H   0  0  0  0  0
    8.9993   -4.1012    1.8727 H   0  0  0  0  0
    8.8352   -0.9068    3.7799 H   0  0  0  0  0
    9.2513   -2.6188    3.8348 H   0  0  0  0  0
    7.5520   -2.1248    3.7965 H   0  0  0  0  0
    5.3195   -0.0686   -0.8073 H   0  0  0  0  0
    7.6293    0.6282    2.6187 H   0  0  0  0  0
    5.3188    2.0185    2.5071 H   0  0  0  0  0
    4.5426    2.0481    0.9324 H   0  0  0  0  0
    5.5876    4.1454    1.2636 H   0  0  0  0  0
   10.0689    4.5795    2.4363 H   0  0  0  0  0
    9.0506    4.7077    3.8924 H   0  0  0  0  0
    8.8266    7.0581    3.6822 H   0  0  0  0  0
   10.4263    6.9061    2.9354 H   0  0  0  0  0
    8.4892    8.0637    1.4963 H   0  0  0  0  0
    9.4517    6.7995    0.7090 H   0  0  0  0  0
    7.2622    5.8676    0.3777 H   0  0  0  0  0
    6.1575    8.2571    0.8677 H   0  0  0  0  0
    5.0013    8.1675    2.1584 H   0  0  0  0  0
    7.3993    2.7664   -0.6653 H   0  0  0  0  0
    5.2692    2.7932   -3.1721 H   0  0  0  0  0
    5.6379    5.5560   -3.2228 H   0  0  0  0  0
    5.9557    4.5233   -4.6243 H   0  0  0  0  0
    8.0989    5.4605   -4.4236 H   0  0  0  0  0
    7.9822    5.6147   -2.6383 H   0  0  0  0  0
    7.5094    1.7820   -2.7527 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
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 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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 19 20  2  0  0  0
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 22 23  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 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
M  END

>  <Chemical Name>
CHEMBL382714

>  <PubChem CID>
11625898

>  <Formula>
C20H30N6O4

>  <Molecular Weight>
418.498000

>  <IUPAC Name>
(2S)-N-[(2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
-0.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=NC=C(N1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3

>  <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)N3

>  <InChI Std. ID>
InChI=1S/C20H30N6O4/c1-20(2,3)19-22-10-11(23-19)9-13(25-17(29)12-6-7-15(27)24-12)18(30)26-8-4-5-14(26)16(21)28/h10,12-14H,4-9H2,1-3H3,(H2,21,28)(H,22,23)(H,24,27)(H,25,29)/t12-,13-,14-/m0/s1

>  <InChI Key>
QHZBXEVAWYKZHF-IHRRRGAJSA-N

