
 CHEMBL2208062

 62 63  0  0  0  0  0  0  0  0999 V2000
    7.0071   -4.6496    5.3920 C   0  0  0  0  0
    6.6222   -5.1947    4.1694 C   0  0  0  0  0
    5.6767   -4.5401    3.3785 C   0  0  0  0  0
    5.1008   -3.3348    3.8051 C   0  0  0  0  0
    5.4849   -2.8054    5.0446 C   0  0  0  0  0
    6.4389   -3.4556    5.8292 C   0  0  0  0  0
    4.0854   -2.6287    2.9312 C   0  0  0  0  0
    4.5927   -1.3445    2.2562 C   0  0  0  0  0
    4.6495   -0.1401    3.2183 C   0  0  0  0  0
    3.8811    0.0303    4.1622 O   0  0  0  0  0
    5.5150    0.8572    2.8595 N   0  0  0  0  0
    5.8743   -1.5175    1.5667 N   0  0  0  0  0
    5.9632   -1.8000    0.2255 C   0  0  0  0  0
    4.9794   -2.0835   -0.4580 O   0  0  0  0  0
    7.3903   -1.8176   -0.3682 C   0  0  0  0  0
    8.3252   -0.7943    0.2927 C   0  0  0  0  0
    9.7313   -0.7484   -0.3070 C   0  0  0  0  0
   10.5931    0.3012    0.3971 C   0  0  0  0  0
   10.0170    1.6177    0.1518 N   0  0  0  0  0
   10.6995    2.5490   -0.3884 C   0  0  0  0  0
   11.9811    2.5780   -0.8093 N   0  0  0  0  0
   10.1141    3.7413   -0.6333 N   0  0  0  0  0
    7.8717   -3.1886   -0.4669 N   0  0  0  0  0
    8.4691   -3.8727    0.5569 C   0  0  0  0  0
    8.7310   -3.3980    1.6520 O   0  0  0  0  0
    8.7835   -5.2756    0.1892 C   0  0  0  0  0
    9.5412   -6.0357    0.9928 C   0  0  0  0  0
    9.8188   -7.4286    0.6519 C   0  0  0  0  0
   10.9403   -7.7986   -0.0847 C   0  0  0  0  0
   11.2162   -9.0712   -0.4600 N   0  0  0  0  0
   10.3328  -10.0197   -0.0797 C   0  0  0  0  0
    9.1887   -9.7551    0.6557 C   0  0  0  0  0
    8.9297   -8.4372    1.0244 C   0  0  0  0  0
    7.7482   -5.1551    6.0047 H   0  0  0  0  0
    7.0628   -6.1272    3.8288 H   0  0  0  0  0
    5.3935   -4.9772    2.4238 H   0  0  0  0  0
    5.0422   -1.8848    5.4191 H   0  0  0  0  0
    6.7353   -3.0293    6.7840 H   0  0  0  0  0
    3.1906   -2.4236    3.5323 H   0  0  0  0  0
    3.7589   -3.3229    2.1453 H   0  0  0  0  0
    3.8474   -1.0524    1.5036 H   0  0  0  0  0
    6.1311    0.7596    2.0629 H   0  0  0  0  0
    5.5665    1.6883    3.4324 H   0  0  0  0  0
    6.6812   -1.7281    2.1505 H   0  0  0  0  0
    7.2652   -1.4929   -1.4108 H   0  0  0  0  0
    8.4200   -0.9708    1.3688 H   0  0  0  0  0
    7.8536    0.1930    0.1974 H   0  0  0  0  0
    9.6751   -0.5298   -1.3797 H   0  0  0  0  0
   10.2189   -1.7230   -0.1961 H   0  0  0  0  0
   11.6235    0.1928    0.0493 H   0  0  0  0  0
   10.6041    0.1151    1.4779 H   0  0  0  0  0
   12.5673    1.8466   -0.4305 H   0  0  0  0  0
   12.4087    3.4854   -0.6660 H   0  0  0  0  0
    9.1147    3.6745   -0.4671 H   0  0  0  0  0
   10.2967    4.0718   -1.5727 H   0  0  0  0  0
    7.5664   -3.6995   -1.2846 H   0  0  0  0  0
    8.3813   -5.6652   -0.7384 H   0  0  0  0  0
    9.9564   -5.6593    1.9243 H   0  0  0  0  0
   11.6699   -7.0629   -0.4124 H   0  0  0  0  0
   10.5749  -11.0317   -0.3926 H   0  0  0  0  0
    8.5119  -10.5554    0.9333 H   0  0  0  0  0
    8.0358   -8.2036    1.5967 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  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 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
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 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208062

>  <PubChem CID>
71459798

>  <Formula>
C23H29N7O3

>  <Molecular Weight>
451.531000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide

>  <XlogP>
0.0

>  <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)C=CC2=CN=CC=C2

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

>  <InChI Std. ID>
InChI=1S/C23H29N7O3/c24-21(32)19(14-16-6-2-1-3-7-16)30-22(33)18(9-5-13-28-23(25)26)29-20(31)11-10-17-8-4-12-27-15-17/h1-4,6-8,10-12,15,18-19H,5,9,13-14H2,(H2,24,32)(H,29,31)(H,30,33)(H4,25,26,28)/b11-10+/t18-,19-/m0/s1

>  <InChI Key>
PEMQSVTUKKSVHR-MIMFYIINSA-N

