pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.565	Baltruschat ChEMBL	1	0	Cc1[nH+]c(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	Cc1[nH+]c(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol20336	Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1