
 CHEMBL388812

 60 62  0  0  0  0  0  0  0  0999 V2000
   12.8897   -1.3201   -1.7033 C   0  0  0  0  0
   11.9743   -1.2413   -2.9253 C   0  0  0  0  0
   11.6130   -2.6431   -3.4159 C   0  0  0  0  0
   10.7322   -0.4318   -2.6827 C   0  0  0  0  0
   10.0064    0.1539   -3.6131 N   0  0  0  0  0
    8.9741    0.7679   -2.9597 C   0  0  0  0  0
    9.0821    0.5944   -1.5973 C   0  0  0  0  0
   10.1828   -0.2117   -1.4422 N   0  0  0  0  0
    8.2443    1.0639   -0.4531 C   0  0  0  0  0
    8.4140    2.5531   -0.0932 C   0  0  0  0  0
    9.8619    2.9412    0.3116 C   0  0  0  0  0
   10.5740    3.6185   -0.4396 O   0  0  0  0  0
   10.3472    2.5242    1.5355 N   0  0  0  0  0
    9.6300    1.8066    2.5823 C   0  0  0  0  0
   10.6274    1.6496    3.7250 C   0  0  0  0  0
   11.9803    1.7355    3.0250 C   0  0  0  0  0
   11.7307    2.7993    1.9561 C   0  0  0  0  0
   11.9200    4.2257    2.5308 C   0  0  0  0  0
   12.5631    4.4757    3.5468 O   0  0  0  0  0
   11.4383    5.2439    1.7620 N   0  0  0  0  0
    7.9676    3.3872   -1.2159 N   0  0  0  0  0
    7.3689    4.6117   -1.0321 C   0  0  0  0  0
    7.1305    5.0734    0.0815 O   0  0  0  0  0
    6.9426    5.3275   -2.3295 C   0  0  0  0  0
    8.1194    5.6987   -3.2431 C   0  0  0  0  0
    7.8247    5.4757   -4.7296 C   0  0  0  0  0
    6.3571    5.7222   -5.0565 C   0  0  0  0  0
    5.4928    4.7795   -4.2541 C   0  0  0  0  0
    4.4337    4.3182   -4.6618 O   0  0  0  0  0
    5.9602    4.4851   -3.0025 N   0  0  0  0  0
   13.1370   -0.3204   -1.3292 H   0  0  0  0  0
   13.8283   -1.8244   -1.9571 H   0  0  0  0  0
   12.4251   -1.8807   -0.8841 H   0  0  0  0  0
   12.5351   -0.7388   -3.7244 H   0  0  0  0  0
   11.0498   -3.2010   -2.6593 H   0  0  0  0  0
   12.5161   -3.2145   -3.6564 H   0  0  0  0  0
   10.9968   -2.5975   -4.3211 H   0  0  0  0  0
    8.2146    1.3103   -3.5089 H   0  0  0  0  0
   10.5383   -0.5796   -0.5709 H   0  0  0  0  0
    8.4429    0.4283    0.4127 H   0  0  0  0  0
    7.1917    0.8862   -0.7127 H   0  0  0  0  0
    7.7641    2.7820    0.7593 H   0  0  0  0  0
    9.3440    0.8235    2.2062 H   0  0  0  0  0
    8.7332    2.3569    2.8794 H   0  0  0  0  0
   10.5179    2.4737    4.4394 H   0  0  0  0  0
   10.4929    0.7105    4.2697 H   0  0  0  0  0
   12.7943    1.9679    3.7173 H   0  0  0  0  0
   12.2055    0.7741    2.5463 H   0  0  0  0  0
   12.4174    2.6895    1.1094 H   0  0  0  0  0
   11.1124    5.0700    0.8140 H   0  0  0  0  0
   11.6269    6.1957    2.0451 H   0  0  0  0  0
    8.4390    3.2363   -2.1002 H   0  0  0  0  0
    6.4111    6.2439   -2.0433 H   0  0  0  0  0
    9.0393    5.1654   -2.9781 H   0  0  0  0  0
    8.3496    6.7602   -3.0829 H   0  0  0  0  0
    8.4645    6.1234   -5.3389 H   0  0  0  0  0
    8.0812    4.4401   -4.9891 H   0  0  0  0  0
    6.0632    6.7528   -4.8317 H   0  0  0  0  0
    6.1807    5.5338   -6.1210 H   0  0  0  0  0
    5.3091    3.9480   -2.4395 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  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  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 38  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  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
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 30  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  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>
CHEMBL388812

>  <PubChem CID>
44422085

>  <Formula>
C20H30N6O4

>  <Molecular Weight>
418.498000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]-6-oxopiperidine-2-carboxamide

>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1=NC=C(N1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCCC(=O)N3

>  <Isomeric SMILES>
CC(C)C1=NC=C(N1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C20H30N6O4/c1-11(2)18-22-10-12(23-18)9-14(20(30)26-8-4-6-15(26)17(21)28)25-19(29)13-5-3-7-16(27)24-13/h10-11,13-15H,3-9H2,1-2H3,(H2,21,28)(H,22,23)(H,24,27)(H,25,29)/t13-,14-,15-/m0/s1

>  <InChI Key>
HMHUEOPFYVPOJC-KKUMJFAQSA-N

