pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.02	AttenGpKa training set	1	0	Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	mol30124	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1
4.61	AttenGpKa training set	2	1	[NH3+]c1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2[nH+]c3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2[nH+]c3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	mol30124	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1