
 CHEMBL3600447

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.6012   -5.1789    4.4129 C   0  0  0  0  0
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    8.2761    0.1483    2.1026 C   0  0  0  0  0
    7.1368    0.0106    2.5632 O   0  0  0  0  0
    9.2891    0.6379    2.9075 N   0  0  0  0  0
   10.6141    1.0896    2.5033 C   0  0  0  0  0
   11.2807    1.5705    3.7857 C   0  0  0  0  0
   10.1096    1.9665    4.6771 C   0  0  0  0  0
    9.0234    0.9591    4.3052 C   0  0  0  0  0
    9.1232   -0.3098    5.1710 C   0  0  0  0  0
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    8.1571   -0.4436    6.1301 N   0  0  0  0  0
    9.7705   -0.8829    0.3591 N   0  0  0  0  0
   10.4525   -0.8224   -0.8368 C   0  0  0  0  0
   10.0662   -0.1684   -1.7981 O   0  0  0  0  0
   11.7347   -1.5725   -0.9003 C   0  0  0  0  0
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   13.5509   -2.3664   -2.2567 N   0  0  0  0  0
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   15.5342   -3.3012   -1.1874 C   0  0  0  0  0
    5.1232   -5.3786    5.3539 H   0  0  0  0  0
    4.2444   -6.1334    4.0131 H   0  0  0  0  0
    3.7318   -4.5511    4.6328 H   0  0  0  0  0
    6.4017   -5.1398    3.2443 H   0  0  0  0  0
    5.9204   -3.5708    3.8827 H   0  0  0  0  0
    3.9740   -3.5108    2.2963 H   0  0  0  0  0
    4.4266   -5.0939    1.6723 H   0  0  0  0  0
    7.8094   -3.3752   -1.2723 H   0  0  0  0  0
    5.6412   -1.5095    1.7942 H   0  0  0  0  0
    6.5201    0.1554   -0.0301 H   0  0  0  0  0
    7.5636   -0.4967   -1.2725 H   0  0  0  0  0
    8.8196    0.9383    0.2127 H   0  0  0  0  0
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    8.0272    1.4017    4.4150 H   0  0  0  0  0
    7.2548   -0.0034    6.0046 H   0  0  0  0  0
    8.1670   -1.3241    6.6306 H   0  0  0  0  0
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   11.8479   -1.4956   -3.0594 H   0  0  0  0  0
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   15.5180   -4.3453   -0.8612 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  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  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
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 14 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3600447

>  <PubChem CID>
122184247

>  <Formula>
C20H27N7O3

>  <Molecular Weight>
413.482000

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

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=NC=C(N1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3=CN=C(C=N3)C

>  <Isomeric SMILES>
CCCC1=NC=C(N1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)C3=CN=C(C=N3)C

>  <InChI Std. ID>
InChI=1S/C20H27N7O3/c1-3-5-17-24-10-13(25-17)8-14(20(30)27-7-4-6-16(27)18(21)28)26-19(29)15-11-22-12(2)9-23-15/h9-11,14,16H,3-8H2,1-2H3,(H2,21,28)(H,24,25)(H,26,29)/t14-,16-/m0/s1

>  <InChI Key>
NPLIIIBZQXQGPW-HOCLYGCPSA-N

