pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.75	Baltruschat ChEMBL	0	-1	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12	O=C(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc([O-])sc12	mol17420	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12	mol17420	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
7.62	Baltruschat ChEMBL	1	0	O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12	mol17420	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12