pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.48	Manchester	1	0	Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21	mol2615	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21
2.94	Manchester	2	1	Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21,Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21	Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21	mol2615	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21