pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	Datawarrior	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1N,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1N,Cc1ccccc1C(=NCCCN(C)C)c1ccccc1[NH3+]	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N	mol15103	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N
3.82	Datawarrior	3	2	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1[NH3+]	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1N,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1[NH3+],Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1[NH3+]	mol15103	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N
3.8199999332428	QSARToolbox	3	2	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1[NH3+]	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1N,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1[NH3+],Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1[NH3+]	mol15103	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N