pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.32	Datawarrior	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.3200002	OCHEM	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.9	OCHEM	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.8	Baltruschat ChEMBL	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.32000017166138	QSARToolbox	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.89	AttenGpKa training set	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C