pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.63	IUPAC digitized pKa	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.05	OCHEM	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.35000038146973	QSARToolbox	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
7.63000011444092	QSARToolbox	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.35	AttenGpKa training set	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.35	IUPAC digitized pKa	2	1	[NH3+]CC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)C[NH3+]	mol3122	NCC(=O)NCCNC(=O)CN