pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.98	AttenGpKa training set	1	0	C[C@@H]1C[NH2+][C@H](C)CN1	C[C@@H]1CN[C@H](C)CN1	mol24499	C[C@@H]1CN[C@H](C)CN1
4.01999998092651	QSARToolbox	2	1	C[C@@H]1C[NH2+][C@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@H](C)CN1	mol24499	C[C@@H]1CN[C@H](C)CN1
5.23	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	mol24499	C[C@@H]1CN[C@H](C)CN1