pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	Manchester	0	-1	CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1C[NH+](c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	CO[C@H]1CN(c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	mol2634	CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
3.6	Baltruschat ChEMBL	0	-1	CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1C[NH+](c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	CO[C@H]1CN(c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	mol2634	CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl