pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.09	Baltruschat ChEMBL	0	-1	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCC[NH2+][C@H]4CCCC(=O)[O-])no2)cc1Cl	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl	mol16064	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
7.98	Baltruschat ChEMBL	0	-1	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCC[NH2+][C@H]4CCCC(=O)[O-])no2)cc1Cl	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl	mol16064	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl