pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.79	Datawarrior	1	0	CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15022	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1
2.2	Datawarrior	2	1	CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CC[NH+](CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1	CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15022	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1
2.20000004768372	QSARToolbox	2	1	CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CC[NH+](CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1	CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15022	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1