pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.56	Baltruschat ChEMBL	0	-1	Nc1cc(-c2n[nH]c(N)n2)ccn1	Nc1cc(-c2n[n-]c(N)n2)ccn1	mol16649	Nc1cc(-c2n[nH]c(N)n2)ccn1
6.13	Baltruschat ChEMBL	1	0	Nc1cc(-c2n[nH]c(N)[nH+]2)ccn1,Nc1nc(-c2cc[nH+]c(N)c2)n[nH]1,Nc1cc(-c2n[nH]c([NH3+])n2)ccn1,Nc1nc(-c2ccnc([NH3+])c2)n[nH]1,Nc1cc(-c2nc(N)[nH][nH+]2)ccn1	Nc1cc(-c2n[nH]c(N)n2)ccn1	mol16649	Nc1cc(-c2n[nH]c(N)n2)ccn1
2.36	Baltruschat ChEMBL	2	1	Nc1cc(-c2n[nH]c([NH3+])[nH+]2)ccn1,[NH3+]c1cc(-c2n[nH]c([NH3+])n2)ccn1,Nc1[nH]nc(-c2ccnc([NH3+])c2)[nH+]1,Nc1nc(-c2cc[nH+]c([NH3+])c2)n[nH]1,Nc1cc(-c2n[nH]c([NH3+])n2)cc[nH+]1	Nc1cc(-c2n[nH]c(N)[nH+]2)ccn1,Nc1nc(-c2cc[nH+]c(N)c2)n[nH]1,Nc1cc(-c2n[nH]c([NH3+])n2)ccn1,Nc1nc(-c2ccnc([NH3+])c2)n[nH]1,Nc1cc(-c2nc(N)[nH][nH+]2)ccn1	mol16649	Nc1cc(-c2n[nH]c(N)n2)ccn1