
 CHEMBL3600446

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.4504   -3.9440    2.4077 C   0  0  0  0  0
    4.5011   -5.0382    2.5421 C   0  0  0  0  0
    5.9155   -4.5016    2.7645 C   0  0  0  0  0
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    7.3749   -3.2596   -0.2909 C   0  0  0  0  0
    7.0234   -2.0627    0.2898 C   0  0  0  0  0
    6.4352   -2.4146    1.4802 N   0  0  0  0  0
    7.1666   -0.6394   -0.1406 C   0  0  0  0  0
    8.4130    0.0644    0.4335 C   0  0  0  0  0
    8.3381    0.2515    1.9769 C   0  0  0  0  0
    7.3187   -0.0382    2.6123 O   0  0  0  0  0
    9.3994    0.8709    2.6164 N   0  0  0  0  0
   10.5523    1.4984    1.9853 C   0  0  0  0  0
   11.3175    2.1540    3.1258 C   0  0  0  0  0
   10.2242    2.4945    4.1279 C   0  0  0  0  0
    9.2631    1.3102    4.0166 C   0  0  0  0  0
    9.6205    0.2207    5.0473 C   0  0  0  0  0
    9.4700    0.3685    6.2569 O   0  0  0  0  0
   10.2329   -0.8995    4.5605 N   0  0  0  0  0
    9.6387   -0.5867   -0.0264 N   0  0  0  0  0
   10.3558   -0.1132   -1.1043 C   0  0  0  0  0
   10.0938    0.9340   -1.6857 O   0  0  0  0  0
   11.5268   -0.9409   -1.5058 C   0  0  0  0  0
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   12.7625   -2.8530   -1.3069 C   0  0  0  0  0
   13.6920   -2.3435   -2.2019 C   0  0  0  0  0
   13.5594   -1.1225   -2.7694 N   0  0  0  0  0
   12.4492   -0.4323   -2.4080 C   0  0  0  0  0
    2.4501   -4.3869    2.3660 H   0  0  0  0  0
    3.5933   -3.3623    1.4919 H   0  0  0  0  0
    3.4817   -3.2594    3.2616 H   0  0  0  0  0
    4.4705   -5.6798    1.6532 H   0  0  0  0  0
    4.2322   -5.6683    3.3991 H   0  0  0  0  0
    6.5803   -5.3458    2.9865 H   0  0  0  0  0
    5.9352   -3.8506    3.6473 H   0  0  0  0  0
    7.8627   -3.4213   -1.2440 H   0  0  0  0  0
    6.0960   -1.7670    2.1845 H   0  0  0  0  0
    6.2647   -0.0844    0.1470 H   0  0  0  0  0
    7.2101   -0.6102   -1.2374 H   0  0  0  0  0
    8.3989    1.0854    0.0304 H   0  0  0  0  0
   10.1962    2.2389    1.2630 H   0  0  0  0  0
   11.1710    0.7549    1.4799 H   0  0  0  0  0
   12.0207    1.4393    3.5701 H   0  0  0  0  0
   11.8864    3.0300    2.8001 H   0  0  0  0  0
   10.6198    2.6543    5.1355 H   0  0  0  0  0
    9.7159    3.4139    3.8107 H   0  0  0  0  0
    8.2295    1.6185    4.2166 H   0  0  0  0  0
   10.1575   -1.1178    3.5760 H   0  0  0  0  0
   10.4027   -1.6511    5.2135 H   0  0  0  0  0
    9.8740   -1.5166    0.3155 H   0  0  0  0  0
   12.8836   -3.8418   -0.8721 H   0  0  0  0  0
   14.5737   -2.9064   -2.4879 H   0  0  0  0  0
   12.3345    0.5496   -2.8541 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  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 37  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 20 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3600446

>  <PubChem CID>
122184246

>  <Formula>
C19H25N7O3

>  <Molecular Weight>
399.455000

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

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C19H25N7O3/c1-2-4-16-23-10-12(24-16)9-13(25-18(28)14-11-21-6-7-22-14)19(29)26-8-3-5-15(26)17(20)27/h6-7,10-11,13,15H,2-5,8-9H2,1H3,(H2,20,27)(H,23,24)(H,25,28)/t13-,15-/m0/s1

>  <InChI Key>
UMCNKHFFWCXFKE-ZFWWWQNUSA-N

