pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.16	Manchester	2	1	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1c[nH+][nH+]c21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cn[nH+]c21	Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1c[nH+]nc21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cn[nH+]c21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21	mol2617	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21