
 CHEMBL2208323

 69 71  0  0  0  0  0  0  0  0999 V2000
   -1.3740    0.3563    1.3243 C   0  0  0  0  0
   -0.3964    0.2798    2.3155 C   0  0  0  0  0
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    2.9448   -2.7558   -1.2946 O   0  0  0  0  0
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    9.9830    2.1005    4.2044 N   0  0  0  0  0
    9.3707    0.3428    5.4042 N   0  0  0  0  0
    7.7735   -3.2855   -0.3692 N   0  0  0  0  0
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    9.5504   -8.4962    3.0393 C   0  0  0  0  0
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   -2.4223    0.4461    1.5971 H   0  0  0  0  0
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    0.6065    0.1890   -1.4243 H   0  0  0  0  0
   -1.7653    0.3878   -0.7939 H   0  0  0  0  0
    3.3224    0.8785    0.6891 H   0  0  0  0  0
    2.8691    0.2236   -0.8610 H   0  0  0  0  0
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    4.9943   -0.8881   -0.8714 H   0  0  0  0  0
    7.0925   -1.4583   -1.1051 H   0  0  0  0  0
    9.1090   -1.0727    0.3341 H   0  0  0  0  0
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    6.6052    0.2197    1.5494 H   0  0  0  0  0
    7.4586    0.8071    0.1188 H   0  0  0  0  0
    8.1239    2.0812    2.0839 H   0  0  0  0  0
    9.5180    1.1337    1.5073 H   0  0  0  0  0
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    8.7285   -0.4438    5.4393 H   0  0  0  0  0
    9.1963    0.9816    6.1696 H   0  0  0  0  0
    7.4565   -4.0305    0.2410 H   0  0  0  0  0
    9.3305   -4.8232   -3.6528 H   0  0  0  0  0
   10.2055   -7.1321   -3.8655 H   0  0  0  0  0
   10.5451   -8.5230   -1.8739 H   0  0  0  0  0
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    8.8894   -8.3951    3.8963 H   0  0  0  0  0
    8.4607   -7.0670    1.8847 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
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  9 10  2  0  0  0
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 34 35  2  0  0  0
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 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208323

>  <PubChem CID>
71454357

>  <Formula>
C28H32N6O3

>  <Molecular Weight>
500.603000

>  <IUPAC Name>
N-[(2R)-1-[[(2R)-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-DNQXCXABSA-N

