pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
8.8999996	OCHEM	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
4.54	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
4.53999996185303	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1