
 CHEMBL287156

 67 68  0  0  0  0  0  0  0  0999 V2000
    4.0232   -1.5344    1.7603 C   0  0  0  0  0
    4.6184   -0.5388    0.7675 C   0  0  0  0  0
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    5.8274    0.8340    2.9036 O   0  0  0  0  0
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    5.0942    3.5097    3.5491 N   0  0  0  0  0
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    5.7084   -0.6629    0.7401 H   0  0  0  0  0
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    3.6736   -1.6381   -3.0968 H   0  0  0  0  0
    6.0210   -3.6135   -2.8170 H   0  0  0  0  0
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    5.7133    3.1977    4.2895 H   0  0  0  0  0
    3.4488    6.7018    2.3213 H   0  0  0  0  0
    2.9262    5.7655    0.9972 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 28  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
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 28 29  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 35  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
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 35 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL287156

>  <PubChem CID>
44280878

>  <Formula>
C21H31N11O4

>  <Molecular Weight>
501.552000

>  <IUPAC Name>
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide

>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2=NC(=NN2)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C2=NC(=NN2)N

>  <InChI Std. ID>
InChI=1S/C21H31N11O4/c1-11(27-19(36)16-30-21(25)32-31-16)17(34)28-13(8-5-9-26-20(23)24)18(35)29-14(15(22)33)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10H2,1H3,(H2,22,33)(H,27,36)(H,28,34)(H,29,35)(H4,23,24,26)(H3,25,30,31,32)/t11-,13-,14-/m0/s1

>  <InChI Key>
BUCKWRREYIOIOM-UBHSHLNASA-N

