
 CHEMBL3736325

 77 79  0  0  0  0  0  0  0  0999 V2000
    5.0790    0.7440   -3.1485 C   0  0  0  0  0
    4.8457   -0.0831   -1.9518 C   0  0  0  0  0
    3.7774   -0.8058   -1.4586 C   0  0  0  0  0
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    6.7429    0.2559    1.7541 C   0  0  0  0  0
    5.7051    1.2551    2.3268 C   0  0  0  0  0
    6.4412    2.3797    3.0658 C   0  0  0  0  0
    4.7985    1.8898    1.2698 C   0  0  0  0  0
    5.4223   -1.8070    2.1760 N   0  0  0  0  0
    5.9469   -2.6041    3.1636 C   0  0  0  0  0
    7.1398   -2.7295    3.3849 O   0  0  0  0  0
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    6.1490    0.8437   -3.3554 H   0  0  0  0  0
    4.6686    1.7470   -2.9941 H   0  0  0  0  0
    4.6052    0.3081   -4.0320 H   0  0  0  0  0
    7.0784   -1.7095    0.9311 H   0  0  0  0  0
    7.3379    0.7623    0.9821 H   0  0  0  0  0
    7.4473    0.0124    2.5617 H   0  0  0  0  0
    5.0724    0.7397    3.0591 H   0  0  0  0  0
    7.0751    2.9543    2.3813 H   0  0  0  0  0
    7.0747    1.9772    3.8625 H   0  0  0  0  0
    5.7287    3.0722    3.5274 H   0  0  0  0  0
    5.3789    2.2793    0.4264 H   0  0  0  0  0
    4.2256    2.7230    1.6918 H   0  0  0  0  0
    4.0628    1.1774    0.8921 H   0  0  0  0  0
    4.4232   -1.6675    2.1105 H   0  0  0  0  0
    6.1338   -3.2230    5.7906 H   0  0  0  0  0
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    1.7388   -4.4875    3.8342 H   0  0  0  0  0
    3.5084   -3.6110    2.3830 H   0  0  0  0  0
    1.0298   -2.2488    5.7010 H   0  0  0  0  0
   -1.3464   -1.6893    5.3298 H   0  0  0  0  0
   -3.1121   -3.3671    5.8026 H   0  0  0  0  0
   -2.4927   -5.6112    6.6622 H   0  0  0  0  0
   -0.1053   -6.1981    6.9961 H   0  0  0  0  0
    1.8738   -1.9476   -0.3957 H   0  0  0  0  0
    0.2538   -2.0516   -2.9160 H   0  0  0  0  0
   -1.2562   -3.5800   -1.5792 H   0  0  0  0  0
   -0.1755   -3.4437   -0.1995 H   0  0  0  0  0
    1.6877   -4.4518   -1.5559 H   0  0  0  0  0
    0.5971   -4.5876   -2.9370 H   0  0  0  0  0
    0.2271   -5.9669   -0.2223 H   0  0  0  0  0
    0.8726   -6.7089   -1.7001 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  7  8  1  0  0  0
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  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 48  1  0  0  0
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 33 34  1  0  0  0
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 34 35  1  0  0  0
 34 71  1  0  0  0
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 35 36  2  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 37 73  1  0  0  0
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 39 41  1  0  0  0
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 41 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736325

>  <PubChem CID>
89570461

>  <Formula>
C29H36N6O6

>  <Molecular Weight>
564.643000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(4-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC(C)C)NC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@H](CC(C)C)NC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H36N6O6/c1-17(2)16-23(34-25(36)19-11-13-21(14-12-19)41-20-8-5-4-6-9-20)27-35-24(18(3)40-27)26(37)33-22(28(38)39)10-7-15-32-29(30)31/h4-6,8-9,11-14,17,22-23H,7,10,15-16H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)(H4,30,31,32)/t22-,23-/m0/s1

>  <InChI Key>
MRWHTAYZLVTJFG-GOTSBHOMSA-N

