
 CHEMBL2208328

 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.3733    0.2335    4.1466 C   0  0  0  0  0
   -0.1084    1.1050    3.0931 C   0  0  0  0  0
    1.1315    1.0705    2.4543 C   0  0  0  0  0
    2.1166    0.1566    2.8574 C   0  0  0  0  0
    1.8386   -0.7188    3.9151 C   0  0  0  0  0
    0.5998   -0.6758    4.5588 C   0  0  0  0  0
    3.4466    0.1078    2.1413 C   0  0  0  0  0
    3.5397   -0.9623    1.0445 C   0  0  0  0  0
    2.5424   -0.7027   -0.0970 C   0  0  0  0  0
    2.8390   -0.0710   -1.1109 O   0  0  0  0  0
    1.2858   -1.2096    0.0625 N   0  0  0  0  0
    4.8718   -0.9635    0.4289 N   0  0  0  0  0
    5.8769   -1.7930    0.8622 C   0  0  0  0  0
    5.7638   -2.4951    1.8687 O   0  0  0  0  0
    7.1353   -1.8315   -0.0223 C   0  0  0  0  0
    8.3202   -1.1903    0.7132 C   0  0  0  0  0
    9.6095   -1.2013   -0.1166 C   0  0  0  0  0
   10.7955   -0.6244    0.6578 C   0  0  0  0  0
   11.9732   -0.7035   -0.2006 N   0  0  0  0  0
   13.1351   -0.7859    0.3192 C   0  0  0  0  0
   13.5141   -0.7872    1.6152 N   0  0  0  0  0
   14.2195   -0.8987   -0.4781 N   0  0  0  0  0
    7.3733   -3.2502   -0.2766 N   0  0  0  0  0
    7.7313   -3.7211   -1.5174 C   0  0  0  0  0
    7.8688   -2.9920   -2.4935 O   0  0  0  0  0
    7.9285   -5.1900   -1.6525 C   0  0  0  0  0
    7.8979   -5.7369   -2.9366 C   0  0  0  0  0
    8.0706   -7.1013   -3.0704 C   0  0  0  0  0
    8.2725   -7.9349   -2.0281 N   0  0  0  0  0
    8.3197   -7.3785   -0.7994 C   0  0  0  0  0
    8.1605   -6.0247   -0.5588 C   0  0  0  0  0
   -1.3354    0.2686    4.6517 H   0  0  0  0  0
   -0.8647    1.8170    2.7719 H   0  0  0  0  0
    1.3218    1.7599    1.6333 H   0  0  0  0  0
    2.5884   -1.4315    4.2541 H   0  0  0  0  0
    0.3949   -1.3475    5.3891 H   0  0  0  0  0
    4.2353   -0.0607    2.8873 H   0  0  0  0  0
    3.6617    1.0979    1.7172 H   0  0  0  0  0
    3.3421   -1.9596    1.4566 H   0  0  0  0  0
    0.9456   -1.5264    0.9627 H   0  0  0  0  0
    0.5997   -0.9832   -0.6456 H   0  0  0  0  0
    4.9438   -0.5122   -0.4811 H   0  0  0  0  0
    6.9458   -1.3097   -0.9663 H   0  0  0  0  0
    8.4967   -1.7162    1.6608 H   0  0  0  0  0
    8.0665   -0.1553    0.9753 H   0  0  0  0  0
    9.4589   -0.6353   -1.0441 H   0  0  0  0  0
    9.8607   -2.2271   -0.4110 H   0  0  0  0  0
   10.9215   -1.1956    1.5846 H   0  0  0  0  0
   10.5994    0.4216    0.9174 H   0  0  0  0  0
   12.8108   -0.4349    2.2510 H   0  0  0  0  0
   14.3972   -0.3098    1.7525 H   0  0  0  0  0
   13.9162   -1.0432   -1.4373 H   0  0  0  0  0
   14.8312   -1.6516   -0.1871 H   0  0  0  0  0
    7.1272   -3.8806    0.4766 H   0  0  0  0  0
    7.7416   -5.1139   -3.8116 H   0  0  0  0  0
    8.0508   -7.5746   -4.0480 H   0  0  0  0  0
    8.5005   -8.0744    0.0153 H   0  0  0  0  0
    8.2421   -5.6544    0.4550 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
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 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208328

>  <PubChem CID>
71452596

>  <Formula>
C21H27N7O3

>  <Molecular Weight>
425.493000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide

>  <XlogP>
-0.600

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=CC=NC=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=CC=NC=C2

>  <InChI Std. ID>
InChI=1S/C21H27N7O3/c22-18(29)17(13-14-5-2-1-3-6-14)28-20(31)16(7-4-10-26-21(23)24)27-19(30)15-8-11-25-12-9-15/h1-3,5-6,8-9,11-12,16-17H,4,7,10,13H2,(H2,22,29)(H,27,30)(H,28,31)(H4,23,24,26)/t16-,17-/m0/s1

>  <InChI Key>
KJQLFWFSUWLKIQ-IRXDYDNUSA-N

