
 CHEMBL3735568

 69 71  0  0  0  0  0  0  0  0999 V2000
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    3.1608    6.2237    0.1561 O   0  0  0  0  0
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    2.4616    4.4266    1.8227 H   0  0  0  0  0
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    3.2686    6.5651   -0.7560 H   0  0  0  0  0
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 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735568

>  <PubChem CID>
117634953

>  <Formula>
C25H32N6O5S

>  <Molecular Weight>
528.628000

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

>  <XlogP>
3.0

>  <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=C3S2)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=C3S2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H32N6O5S/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>
JCAHIHDOMAWKEB-IRXDYDNUSA-N

