pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	Datawarrior	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
8.6999998	OCHEM	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
4.3	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
4.30000019073486	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C