
 CHEMBL3736483

 69 71  0  0  0  0  0  0  0  0999 V2000
    0.2471   -0.1413    0.2147 C   0  0  0  0  0
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    2.2032    6.0066   -0.4098 O   0  0  0  0  0
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    9.7200   -2.4494    6.4903 H   0  0  0  0  0
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   11.5845    0.5999    4.0817 H   0  0  0  0  0
    9.7917    0.3680    2.3447 H   0  0  0  0  0
    4.5545    2.1977   -0.2528 H   0  0  0  0  0
    3.6830    4.4466    1.1111 H   0  0  0  0  0
    5.3511    4.2832   -1.4713 H   0  0  0  0  0
    5.9750    4.2423    0.1656 H   0  0  0  0  0
    4.6815    6.6490   -1.2322 H   0  0  0  0  0
    6.3855    6.3919   -0.9687 H   0  0  0  0  0
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    5.9873   10.5675    0.2049 H   0  0  0  0  0
    4.5417   10.8462   -0.5821 H   0  0  0  0  0
    1.8705    5.0696   -2.3770 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3736483

>  <PubChem CID>
117634951

>  <Formula>
C25H32N6O6

>  <Molecular Weight>
512.567000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC(C)C)NC(=O)C2=CC3=CC=CC=C3O2)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=CC3=CC=CC=C3O2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H32N6O6/c1-13(2)11-17(30-21(32)19-12-15-7-4-5-9-18(15)37-19)23-31-20(14(3)36-23)22(33)29-16(24(34)35)8-6-10-28-25(26)27/h4-5,7,9,12-13,16-17H,6,8,10-11H2,1-3H3,(H,29,33)(H,30,32)(H,34,35)(H4,26,27,28)/t16-,17-/m0/s1

>  <InChI Key>
ABKGWTPYZKUKGT-IRXDYDNUSA-N

