pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
15.0	AttenGpKa training set	-1	-2	Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C@H](O)c3ccccc3)sc(CCO)c2C)c([O-])n1	Cc1ncc([CH-][n+]2c([C-](O)c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H]([O-])c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc(C[n+]2c([C@H]([O-])c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc(C[n+]2c([C-](O)c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H]([O-])c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H](O)c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CC[O-])c2C)c(O)n1	mol25662	Cc1ncc(C[n+]2c(C(O)c3ccccc3)sc(CCO)c2C)c(O)n1