pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.34999990463257	QSARToolbox	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
4.19999980926514	QSARToolbox	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
4.2	AttenGpKa training set	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
12.8000001907349	QSARToolbox	2	1	CN1C(=O)NC(=[OH+])CC1=[OH+],CN1C(=[OH+])CC(=O)NC1=[OH+],CN1C(=O)CC(=[OH+])NC1=[OH+]	CN1C(=O)NC(=O)CC1=[OH+],CN1C(=O)CC(=[OH+])NC1=O,CN1C(=O)CC(=O)NC1=[OH+]	mol29504	CN1C(=O)CC(=O)NC1=O
12.8	AttenGpKa training set	2	1	CN1C(=O)NC(=[OH+])CC1=[OH+],CN1C(=[OH+])CC(=O)NC1=[OH+],CN1C(=O)CC(=[OH+])NC1=[OH+]	CN1C(=O)NC(=O)CC1=[OH+],CN1C(=O)CC(=[OH+])NC1=O,CN1C(=O)CC(=O)NC1=[OH+]	mol29504	CN1C(=O)CC(=O)NC1=O