pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.3	Baltruschat ChEMBL	0	-1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)[O-])n1,Cc1cc(COc2cc(C)[nH+]n2CC(=O)[O-])n(-c2ccccc2)n1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)[O-])n1	mol16452	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1
3.4	Baltruschat ChEMBL	1	0	Cc1cc(COc2cc(C)[nH+]n2CC(=O)O)n(-c2ccccc2)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)O)n1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)[O-])n1,Cc1cc(COc2cc(C)[nH+]n2CC(=O)[O-])n(-c2ccccc2)n1	mol16452	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1