pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.5	Datawarrior	1	0	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	CN(C)c1ccc(/N=N/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
2.0	Datawarrior	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccn2)cc1,CN(C)c1ccc(/N=[NH+]/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccn2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccn2)cc1	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
1.64	AttenGpKa training set	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccn2)cc1,CN(C)c1ccc(/N=[NH+]/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccn2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccn2)cc1	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1