pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.5	Manchester	1	0	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(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(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)CN3)c2n1	mol2651	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
4.3	Manchester	3	2	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,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	mol2651	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1