pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.89	Baltruschat ChEMBL	0	-1	CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O	CC[C@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol18557	CCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.9	AttenGpKa training set	0	-1	CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O	CC[C@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol18557	CCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.6199998855591	QSARToolbox	2	1	CC[C@H](C)C1(CC)C(=O)NC(=[OH+])NC1=[OH+],CC[C@H](C)C1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=[OH+]	mol18557	CCC(C)C1(CC)C(=O)NC(=O)NC1=O