pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.3	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2643	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
4.4	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1	mol2643	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1