pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.88	AttenGpKa training set	2	1	Nc1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2nc3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2[nH+]c3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,[NH3+]c1cccc(-c2nc3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	Nc1cccc(-c2nc3cc4[nH+]c(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2nc3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	mol30125	Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1
4.08	AttenGpKa training set	4	3	[NH3+]c1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	[NH3+]c1cccc(-c2nc3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	mol30125	Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1