pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.37	Datawarrior	1	0	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	NCCc1ccncc1	mol13585	NCCc1ccncc1
9.3699999	OCHEM	1	0	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	NCCc1ccncc1	mol13585	NCCc1ccncc1
4.98	Datawarrior	2	1	[NH3+]CCc1cc[nH+]cc1	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	mol13585	NCCc1ccncc1
4.98000001907349	QSARToolbox	2	1	[NH3+]CCc1cc[nH+]cc1	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	mol13585	NCCc1ccncc1