pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.07	Datawarrior	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol15619	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
8.0699997	OCHEM	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol15619	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
8.06999969482422	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol15619	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C