
 CHEMBL2208311

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.2170   -6.0563   -0.4496 C   0  0  0  0  0
    1.3584   -4.9939   -0.7253 C   0  0  0  0  0
    1.0317   -4.0798    0.2785 C   0  0  0  0  0
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    1.9625   -1.9264    2.6054 C   0  0  0  0  0
    1.3653   -0.9428    3.6324 C   0  0  0  0  0
    0.6964   -1.2758    4.6058 O   0  0  0  0  0
    1.6644    0.3734    3.4130 N   0  0  0  0  0
    3.3951   -2.0996    2.8753 N   0  0  0  0  0
    4.3300   -1.1688    2.4813 C   0  0  0  0  0
    4.0008   -0.0861    1.9975 O   0  0  0  0  0
    5.7981   -1.5840    2.7254 C   0  0  0  0  0
    6.7934   -0.5957    2.1062 C   0  0  0  0  0
    6.7781   -0.6301    0.5724 C   0  0  0  0  0
    7.6756    0.4445   -0.0379 C   0  0  0  0  0
    9.0763    0.1861    0.2803 N   0  0  0  0  0
    9.7881   -0.5186   -0.5154 C   0  0  0  0  0
    9.4534   -1.1428   -1.6643 N   0  0  0  0  0
   11.0927   -0.7194   -0.2447 N   0  0  0  0  0
    6.0121   -1.6456    4.1750 N   0  0  0  0  0
    6.2992   -2.8186    4.8320 C   0  0  0  0  0
    6.3480   -3.9049    4.2664 O   0  0  0  0  0
    6.4918   -2.7342    6.3010 C   0  0  0  0  0
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    7.1890   -0.3911    9.1069 C   0  0  0  0  0
    7.1975   -0.4098   10.5007 C   0  0  0  0  0
    6.9248   -1.5948   11.1743 C   0  0  0  0  0
    6.6563   -2.7602   10.4509 C   0  0  0  0  0
    6.6373   -2.7697    9.0630 C   0  0  0  0  0
    6.3665   -3.9149    8.4139 N   0  0  0  0  0
    6.3039   -3.8796    7.0592 C   0  0  0  0  0
    2.4652   -6.7724   -1.2285 H   0  0  0  0  0
    0.9369   -4.8819   -1.7211 H   0  0  0  0  0
    0.3514   -3.2628    0.0473 H   0  0  0  0  0
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    3.4198   -7.0334    1.0459 H   0  0  0  0  0
    1.3292   -3.7329    3.6421 H   0  0  0  0  0
    0.1082   -3.0549    2.5923 H   0  0  0  0  0
    1.8543   -1.4760    1.6098 H   0  0  0  0  0
    2.4332    0.6140    2.7864 H   0  0  0  0  0
    1.3836    1.0473    4.1111 H   0  0  0  0  0
    3.7092   -2.9161    3.3900 H   0  0  0  0  0
    5.9458   -2.5771    2.2852 H   0  0  0  0  0
    7.8040   -0.8393    2.4593 H   0  0  0  0  0
    6.5795    0.4217    2.4582 H   0  0  0  0  0
    5.7608   -0.4676    0.2012 H   0  0  0  0  0
    7.0856   -1.6244    0.2273 H   0  0  0  0  0
    7.4056    1.4274    0.3662 H   0  0  0  0  0
    7.5035    0.5136   -1.1184 H   0  0  0  0  0
    8.4581   -1.2646   -1.8017 H   0  0  0  0  0
    9.9401   -2.0258   -1.7735 H   0  0  0  0  0
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    5.8140   -0.8016    4.6971 H   0  0  0  0  0
    7.0492   -0.6481    6.4336 H   0  0  0  0  0
    7.3990    0.5439    8.5924 H   0  0  0  0  0
    7.4098    0.4985   11.0593 H   0  0  0  0  0
    6.9184   -1.6190   12.2612 H   0  0  0  0  0
    6.4457   -3.6844   10.9842 H   0  0  0  0  0
    6.0706   -4.8342    6.5928 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
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 15 23  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
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 26 27  2  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208311

>  <PubChem CID>
71454355

>  <Formula>
C25H29N7O3

>  <Molecular Weight>
475.553000

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

>  <XlogP>
1.0

>  <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)C2=CC3=CC=CC=C3N=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=CC3=CC=CC=C3N=C2

>  <InChI Std. ID>
InChI=1S/C25H29N7O3/c26-22(33)21(13-16-7-2-1-3-8-16)32-24(35)20(11-6-12-29-25(27)28)31-23(34)18-14-17-9-4-5-10-19(17)30-15-18/h1-5,7-10,14-15,20-21H,6,11-13H2,(H2,26,33)(H,31,34)(H,32,35)(H4,27,28,29)/t20-,21-/m0/s1

>  <InChI Key>
DMHRMRMSGOVBIJ-SFTDATJTSA-N

