pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	mol2646	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1
3.9	Manchester	2	1	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	mol2646	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1