
 CHEMBL2208314

 62 64  0  0  0  0  0  0  0  0999 V2000
    6.0234   -8.6986   -0.0332 C   0  0  0  0  0
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    5.7353   -4.8505    3.3141 O   0  0  0  0  0
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    5.8610   -2.5679   -0.0082 C   0  0  0  0  0
    4.9406   -1.7873   -0.2441 O   0  0  0  0  0
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   12.4581    0.0988    1.1792 C   0  0  0  0  0
   12.6844   -0.5421    2.3464 N   0  0  0  0  0
   13.6379    0.4726    0.6359 N   0  0  0  0  0
    8.0573   -3.5467   -0.5373 N   0  0  0  0  0
    8.2446   -4.2537   -1.6969 C   0  0  0  0  0
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   10.9671   -7.7690    0.3069 C   0  0  0  0  0
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   12.0635   -8.8205   -1.5930 C   0  0  0  0  0
   11.3884   -7.9919   -2.4976 C   0  0  0  0  0
   10.5094   -7.0562   -1.9505 C   0  0  0  0  0
    9.6953   -6.1101   -2.5159 N   0  0  0  0  0
    6.6229   -9.5933   -0.1777 H   0  0  0  0  0
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    2.7526   -5.3650    1.0570 H   0  0  0  0  0
    3.4428   -4.6833   -0.3980 H   0  0  0  0  0
    3.7925   -3.1387    1.4453 H   0  0  0  0  0
    2.7598   -3.8474    3.4530 H   0  0  0  0  0
    3.7203   -4.6327    4.6548 H   0  0  0  0  0
    6.4884   -4.2791    0.9803 H   0  0  0  0  0
    7.2554   -1.8589   -1.4688 H   0  0  0  0  0
    8.0356   -1.7910    1.5127 H   0  0  0  0  0
    7.3680   -0.4301    0.6214 H   0  0  0  0  0
    9.3367   -0.4208   -0.9049 H   0  0  0  0  0
   10.0141   -1.8222   -0.0851 H   0  0  0  0  0
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    9.4744    0.8785    1.2439 H   0  0  0  0  0
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   12.3828   -9.3837    0.4632 H   0  0  0  0  0
   12.7684   -9.5585   -1.9711 H   0  0  0  0  0
   11.5535   -8.0717   -3.5664 H   0  0  0  0  0
    9.5842   -5.9106   -3.5004 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 31 32  1  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208314

>  <PubChem CID>
71454356

>  <Formula>
C23H28N8O3

>  <Molecular Weight>
464.530000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
6

>  <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=NC3=CC=CC=C3N2

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=NC3=CC=CC=C3N2

>  <InChI Std. ID>
InChI=1S/C23H28N8O3/c24-19(32)18(13-14-7-2-1-3-8-14)31-21(33)17(11-6-12-27-23(25)26)30-22(34)20-28-15-9-4-5-10-16(15)29-20/h1-5,7-10,17-18H,6,11-13H2,(H2,24,32)(H,28,29)(H,30,34)(H,31,33)(H4,25,26,27)/t17-,18-/m0/s1

>  <InChI Key>
INTKWAHKSMHEJY-ROUUACIJSA-N

