pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	IUPAC digitized pKa	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.41	Datawarrior	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.4099998	OCHEM	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.21000003814697	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.61999988555908	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.30000019073486	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.21	AttenGpKa training set	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1