pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.95	OCHEM	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
4.69	OCHEM	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
5.1	Baltruschat ChEMBL	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
5.3	AttenGpKa training set	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
1.1	AttenGpKa training set	1	0	C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O