pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.75	Baltruschat ChEMBL	2	1	O=C(NCC[NH2+]C[C@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1)Nc1ccccc1	O=C(NCC[NH2+]C[C@H](O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1,O=C(NCCNC[C@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1)Nc1ccccc1	mol19900	O=C(NCCNCC(O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1