pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.28	Datawarrior	1	0	CCC[NH+](CCC)CC(=O)NC1c2ccccc2-c2ccccc21	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21	mol14631	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21
7.2800002	OCHEM	1	0	CCC[NH+](CCC)CC(=O)NC1c2ccccc2-c2ccccc21	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21	mol14631	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21
7.28000020980835	QSARToolbox	1	0	CCC[NH+](CCC)CC(=O)NC1c2ccccc2-c2ccccc21	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21	mol14631	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21