pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.51	IUPAC digitized pKa	1	0	NCC(CN)C[NH3+]	NCC(CN)CN	mol3185	NCC(CN)CN
8.86	IUPAC digitized pKa	2	1	NCC(C[NH3+])C[NH3+]	NCC(CN)C[NH3+]	mol3185	NCC(CN)CN
10.38	OCHEM	2	1	NCC(C[NH3+])C[NH3+]	NCC(CN)C[NH3+]	mol3185	NCC(CN)CN
10.5	AttenGpKa training set	2	1	NCC(C[NH3+])C[NH3+]	NCC(CN)C[NH3+]	mol3185	NCC(CN)CN
6.9	IUPAC digitized pKa	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
10.03	OCHEM	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
8.86	OCHEM	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
7.36	OCHEM	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
8.9	AttenGpKa training set	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN