Table 2 Elementary homovalent reactions from the KEGG REACTION database [[42]] used for the evaluation of the approach

R00013

C(=O)=OC(=O)=O, C(C(=O)O)(C=O)O C(C(=O)O)(C=O)O

2×C(=O)(C=O)O C(=O)(C=O)O

R00018

NN, N(CCCCN)CCCCN N(CCCCN)CCCCN

2×C(CCN)CN C(CCN)CN

R00048

CC(O)CC(=O)OC(C)CC(O)=OCC(O)CC(=O)OC(C)CC(O)=O, O O

2×CC(O)CC(O)=O CC(O)CC(O)=O

R00059

N(C(=O)CCCCCN)CCCCCC(=O)ON(C(=O)CCCCCN)CCCCCC(=O)O, O O

2×C(CC(=O)O)CCCN C(CC(=O)O)CCCN

R00207

P(=O)(O)(O)OP(=O)(O)(O)O, O=OO=O, CC(=O)C(=O)O CC(=O)C(=O)O

P(=O)(OC(=O)C)(O)OP(=O)(OC(=O)C)(O)O, OOOO, C(=O)=O C(=O)=O