pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.73	OCHEM	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C
7.76	OCHEM	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C
7.6	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C
7.7	AttenGpKa training set	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C