pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.2	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O
3.6	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O
7.8	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C-](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O