pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.5	Baltruschat ChEMBL	0	-1	Nc1n[nH]c(-c2ccncc2)n1	Nc1n[n-]c(-c2ccncc2)n1	mol16648	Nc1n[nH]c(-c2ccncc2)n1
4.74	Baltruschat ChEMBL	1	0	[NH3+]c1n[nH]c(-c2ccncc2)n1,Nc1n[nH]c(-c2ccncc2)[nH+]1,Nc1nc(-c2ccncc2)[nH][nH+]1,Nc1n[nH]c(-c2cc[nH+]cc2)n1	Nc1n[nH]c(-c2ccncc2)n1	mol16648	Nc1n[nH]c(-c2ccncc2)n1
2.38	Baltruschat ChEMBL	2	1	[NH3+]c1n[nH]c(-c2ccncc2)[nH+]1,[NH3+]c1nc(-c2ccncc2)[nH][nH+]1,[NH3+]c1n[nH]c(-c2cc[nH+]cc2)n1,Nc1[nH+][nH]c(-c2ccncc2)[nH+]1,Nc1nc(-c2cc[nH+]cc2)[nH][nH+]1	[NH3+]c1n[nH]c(-c2ccncc2)n1,Nc1n[nH]c(-c2ccncc2)[nH+]1,Nc1nc(-c2ccncc2)[nH][nH+]1,Nc1n[nH]c(-c2cc[nH+]cc2)n1	mol16648	Nc1n[nH]c(-c2ccncc2)n1