pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5	Datawarrior	1	0	Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C	mol15379	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C
2.82	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C	mol15379	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C
2.8199999332428	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C	mol15379	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C