pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.12	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1	mol2639	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1
3.56	Manchester	3	2	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1	mol2639	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1