pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.27	Datawarrior	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
8.21	OCHEM	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
8.13	OCHEM	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
8.16	Baltruschat ChEMBL	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
7.26999998092651	QSARToolbox	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
8.19	AttenGpKa training set	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C