pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.66	IUPAC digitized pKa	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
9.76	Datawarrior	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
9.6899995803833	QSARToolbox	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
9.84	AttenGpKa training set	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.2	IUPAC digitized pKa	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.29	Datawarrior	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.25	QSARToolbox	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.34	AttenGpKa training set	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1