pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.82	IUPAC digitized pKa	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.52	IUPAC digitized pKa	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.56	IUPAC digitized pKa	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.67	Datawarrior	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
10.12	OCHEM	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.6700001	OCHEM	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.8	OCHEM	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.81999969482422	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.52000045776367	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.5600004196167	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.83	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.49	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.34	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.66	Datawarrior	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.8	OCHEM	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.82999992370606	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.48999977111816	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.34000015258789	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO