pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.6	OCHEM	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
7.61	OCHEM	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
7.59	OCHEM	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
7.57	AttenGpKa training set	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
1.64	AttenGpKa training set	3	2	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2[nH+]ccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CC[NH+](c2nccc[nH+]2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CC[NH+](c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1