
 CHEMBL2208073

 63 64  0  0  0  0  0  0  0  0999 V2000
   -1.7943   -3.2952   -0.4832 C   0  0  0  0  0
   -1.0917   -4.3448   -1.0692 C   0  0  0  0  0
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    3.3306   -3.9067    1.1771 C   0  0  0  0  0
    4.1171   -4.8515    1.1223 O   0  0  0  0  0
    2.3598   -3.8665    2.1358 N   0  0  0  0  0
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    5.5985   -1.7039    0.4211 C   0  0  0  0  0
    5.2057   -0.8747    1.2361 O   0  0  0  0  0
    7.0485   -1.7858   -0.1034 C   0  0  0  0  0
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   10.4842   -0.4891    2.3277 N   0  0  0  0  0
   11.1933    0.1804    3.1529 C   0  0  0  0  0
   11.9086    1.3112    2.9689 N   0  0  0  0  0
   11.2878   -0.2241    4.4373 N   0  0  0  0  0
    7.4452   -3.1952   -0.1994 N   0  0  0  0  0
    7.9901   -3.7287   -1.3457 C   0  0  0  0  0
    8.0962   -3.0868   -2.3890 O   0  0  0  0  0
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    6.2357   -8.1313   -2.1289 C   0  0  0  0  0
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    6.8268   -6.9736   -4.1648 C   0  0  0  0  0
    7.5631   -6.0494   -3.4199 C   0  0  0  0  0
    5.4463   -8.9379   -4.1993 O   0  0  0  0  0
   -2.8729   -3.3619   -0.3680 H   0  0  0  0  0
   -1.6204   -5.2302   -1.4130 H   0  0  0  0  0
    0.8201   -5.0823   -1.6995 H   0  0  0  0  0
    0.7733   -1.1458    0.0817 H   0  0  0  0  0
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    2.6340   -2.2279   -1.7914 H   0  0  0  0  0
    2.8298   -3.9434   -1.5208 H   0  0  0  0  0
    3.0203   -1.8229    0.7017 H   0  0  0  0  0
    1.7193   -3.0907    2.2416 H   0  0  0  0  0
    2.3250   -4.6164    2.8130 H   0  0  0  0  0
    5.1814   -3.3579   -0.6886 H   0  0  0  0  0
    7.0282   -1.3465   -1.1085 H   0  0  0  0  0
    8.0482   -1.4065    1.7754 H   0  0  0  0  0
    7.6380    0.0469    0.8721 H   0  0  0  0  0
    9.3834   -0.5742   -0.8625 H   0  0  0  0  0
    9.8669   -1.9301    0.1597 H   0  0  0  0  0
    9.9497    1.0251    0.9482 H   0  0  0  0  0
   11.3376    0.0198    0.4664 H   0  0  0  0  0
   12.0852    1.5383    1.9987 H   0  0  0  0  0
   12.7697    1.3074    3.5030 H   0  0  0  0  0
   10.6166   -0.9684    4.6040 H   0  0  0  0  0
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    9.5046   -5.2118   -1.5588 H   0  0  0  0  0
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    5.7211   -8.9482   -1.6310 H   0  0  0  0  0
    6.7822   -6.8678   -5.2439 H   0  0  0  0  0
    8.0799   -5.2436   -3.9398 H   0  0  0  0  0
    5.4984   -8.7270   -5.1458 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
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 12 13  1  0  0  0
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 24 25  2  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208073

>  <PubChem CID>
71463255

>  <Formula>
C23H30N6O4

>  <Molecular Weight>
454.531000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-(4-hydroxyphenyl)acetyl]amino]pentanamide

>  <XlogP>
0.3

>  <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)CC2=CC=C(C=C2)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC2=CC=C(C=C2)O

>  <InChI Std. ID>
InChI=1S/C23H30N6O4/c24-21(32)19(13-15-5-2-1-3-6-15)29-22(33)18(7-4-12-27-23(25)26)28-20(31)14-16-8-10-17(30)11-9-16/h1-3,5-6,8-11,18-19,30H,4,7,12-14H2,(H2,24,32)(H,28,31)(H,29,33)(H4,25,26,27)/t18-,19-/m0/s1

>  <InChI Key>
KAPBTDBJORWRCP-OALUTQOASA-N

