pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.62	Datawarrior	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
6.6199999	OCHEM	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
7.8	OCHEM	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
6.61999988555908	QSARToolbox	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C