pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.95	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
8.9499998	OCHEM	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
3.37	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
3.36999988555908	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl