
 CHEMBL307065

 65 67  0  0  0  0  0  0  0  0999 V2000
    0.0796    0.2047   -1.8456 C   0  0  0  0  0
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  1  6  1  0  0  0
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  1 33  1  0  0  0
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  3  4  1  0  0  0
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  3 37  1  0  0  0
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  4 38  1  0  0  0
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  5  6  1  0  0  0
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  6 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL307065

>  <PubChem CID>
10741717

>  <Formula>
C25H33N3O4

>  <Molecular Weight>
439.556000

>  <IUPAC Name>
(3S)-5-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(CN(C1)C(=O)CCC2CCNCC2)C(=O)NC(CC(=O)O)C#CC3=CC=CC=C3

>  <Isomeric SMILES>
C1C[C@H](CN(C1)C(=O)CCC2CCNCC2)C(=O)N[C@@H](CC(=O)O)C#CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H33N3O4/c29-23(11-9-20-12-14-26-15-13-20)28-16-4-7-21(18-28)25(32)27-22(17-24(30)31)10-8-19-5-2-1-3-6-19/h1-3,5-6,20-22,26H,4,7,9,11-18H2,(H,27,32)(H,30,31)/t21-,22-/m1/s1

>  <InChI Key>
AFEBUYQIVROWSL-FGZHOGPDSA-N

