pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.9	Datawarrior	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1
10.8999996185303	QSARToolbox	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1
11.15	AttenGpKa training set	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1