pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.5	Baltruschat ChEMBL	1	0	O=C(Cc1[nH]c(=O)cc(N2CCOCC2)[nH+]1)N1CCc2c(-c3ccncc3)cccc21,O=C(Cc1nc([NH+]2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21,O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cc[nH+]cc3)cccc21	O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21	mol17391	O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21