Table 1.

SMILES string differences for zidovudine based on canonicalization

Query	Canonicalization algorithm	SMILES
Zidovudine	RDKit Atom 0	Cc1cn(C2CC(N=[N+]=[N−])C(CO)O2)c(=O)[nH]c1=O
	RDKit Atom n	O=c1[nH]c(=O)c(C)cn1C1CC(N=[N+]=[N−])C(CO)O1
	OEChem	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N−]

Unabridged SMILES for each query are listed in Table S1.