pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
8.8000002	OCHEM	1	0	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
5.18	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
5.17999982833862	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C