pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	Baltruschat ChEMBL	0	-1	CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1C[NH+](c2nc(-c3cnccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	mol21125	CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl