pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.98	Datawarrior	1	0	[NH3+]CCCc1ccncc1	NCCCc1ccncc1	mol12960	NCCCc1ccncc1
9.9799995	OCHEM	1	0	[NH3+]CCCc1ccncc1	NCCCc1ccncc1	mol12960	NCCCc1ccncc1
5.51	Datawarrior	2	1	[NH3+]CCCc1cc[nH+]cc1	[NH3+]CCCc1ccncc1	mol12960	NCCCc1ccncc1
5.51000022888184	QSARToolbox	2	1	[NH3+]CCCc1cc[nH+]cc1	[NH3+]CCCc1ccncc1	mol12960	NCCCc1ccncc1