pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.6	Datawarrior	1	0	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	CC(=O)n1ccnc1Cc1ncc[nH]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
6.5999999	OCHEM	1	0	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	CC(=O)n1ccnc1Cc1ncc[nH]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
1.93	Datawarrior	2	1	CC(=O)n1cc[nH+]c1Cc1[nH]cc[nH+]1	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
1.92999994754791	QSARToolbox	2	1	CC(=O)n1cc[nH+]c1Cc1[nH]cc[nH+]1	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1