pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.67	AttenGpKa training set	1	0	NCC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC[NH3+])(C3)C2	NCC[C@]12C[C@H]3C[C@H](C[C@](CCN)(C3)C1)C2	mol24395	NCCC12CC3CC(C1)CC(CCN)(C3)C2
9.61	AttenGpKa training set	1	0	NCC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC[NH3+])(C3)C2	NCC[C@]12C[C@H]3C[C@H](C[C@](CCN)(C3)C1)C2	mol24395	NCCC12CC3CC(C1)CC(CCN)(C3)C2