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EBioMedicine 4 , 162169 (2016)

Structural identity is further indexed by InChIKey UAHFGYDRQSXQEB-PWPYQVNISA-N and the isomeric SMILES string CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C, which together provide unambiguous machine-readable descriptors for cheminformatics workflows, spectral library matching, and internal chain-of-custody tracking

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PMID 21975753