pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.3	Baltruschat ChEMBL	0	-1	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	CCc1cccc2cc([C-](O)CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
9.0	Baltruschat ChEMBL	1	0	CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
8.9	Baltruschat ChEMBL	1	0	CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
8.97000026702881	QSARToolbox	1	0	CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12