pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	Datawarrior	1	0	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
8.6999998	OCHEM	1	0	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
3.83	Datawarrior	2	1	Cc1cccc(C)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
3.82999992370605	QSARToolbox	2	1	Cc1cccc(C)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1