
 CHEMBL2208322

 69 71  0  0  0  0  0  0  0  0999 V2000
    0.4318   -0.5269    5.3512 C   0  0  0  0  0
    1.3193   -1.6023    5.3689 C   0  0  0  0  0
    2.4599   -1.5850    4.5628 C   0  0  0  0  0
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    3.1332    0.3067   -0.2681 O   0  0  0  0  0
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    8.1807   -1.2196    0.7435 C   0  0  0  0  0
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   13.6801    1.1287   -0.0440 N   0  0  0  0  0
    7.7576   -3.3194   -0.5097 N   0  0  0  0  0
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   12.1563   -8.1693   -6.1031 C   0  0  0  0  0
   13.0996   -7.2033   -6.4316 C   0  0  0  0  0
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   12.2079   -5.7662   -4.7006 C   0  0  0  0  0
   -0.4533   -0.5409    5.9825 H   0  0  0  0  0
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    3.1446   -2.4306    4.5959 H   0  0  0  0  0
    2.0151    1.4626    3.1033 H   0  0  0  0  0
   -0.0033    1.4104    4.5188 H   0  0  0  0  0
    4.7944   -0.8864    3.4328 H   0  0  0  0  0
    4.2461    0.5899    2.6867 H   0  0  0  0  0
    3.5157   -2.2333    1.6718 H   0  0  0  0  0
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    0.8070   -0.3093    0.2466 H   0  0  0  0  0
    5.2436   -0.3664    0.1832 H   0  0  0  0  0
    6.9677   -1.4535   -1.0547 H   0  0  0  0  0
    8.3273   -1.7508    1.6932 H   0  0  0  0  0
    7.7245   -0.2550    0.9995 H   0  0  0  0  0
    9.4121   -0.4884   -0.8781 H   0  0  0  0  0
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    9.9403    0.8697    1.1329 H   0  0  0  0  0
   11.3744    2.1977    1.7548 H   0  0  0  0  0
   12.6897    2.9297    1.0359 H   0  0  0  0  0
   13.8656    0.2706   -0.5558 H   0  0  0  0  0
   14.4337    1.3295    0.6003 H   0  0  0  0  0
    7.7104   -4.0253    0.2114 H   0  0  0  0  0
    7.6121   -5.9526   -0.4194 H   0  0  0  0  0
    8.5867   -8.1696   -0.7866 H   0  0  0  0  0
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   10.4973   -8.6986   -4.8652 H   0  0  0  0  0
   12.1285   -9.1107   -6.6454 H   0  0  0  0  0
   13.8126   -7.3856   -7.2315 H   0  0  0  0  0
   13.8576   -5.2398   -5.9873 H   0  0  0  0  0
   12.2699   -4.8203   -4.1657 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
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  9 10  2  0  0  0
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 34 35  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2208322

>  <PubChem CID>
71456104

>  <Formula>
C28H32N6O3

>  <Molecular Weight>
500.603000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=CC=CC(=C2)C3=CC=CC=C3

>  <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=CC(=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H32N6O3/c29-25(35)24(17-19-9-3-1-4-10-19)34-27(37)23(15-8-16-32-28(30)31)33-26(36)22-14-7-13-21(18-22)20-11-5-2-6-12-20/h1-7,9-14,18,23-24H,8,15-17H2,(H2,29,35)(H,33,36)(H,34,37)(H4,30,31,32)/t23-,24+/m1/s1

>  <InChI Key>
POUFILVXNGANSY-RPWUZVMVSA-N

