pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.7	Baltruschat ChEMBL	0	-1	CCNc1cc(-c2n[nH]c(N)n2)ccn1	CCNc1cc(-c2n[n-]c(N)n2)ccn1	mol16650	CCNc1cc(-c2n[nH]c(N)n2)ccn1
6.48	Baltruschat ChEMBL	1	0	CCNc1cc(-c2nc(N)[nH][nH+]2)ccn1,CCNc1cc(-c2n[nH]c(N)[nH+]2)ccn1,CCNc1cc(-c2n[nH]c(N)n2)cc[nH+]1,CC[NH2+]c1cc(-c2n[nH]c(N)n2)ccn1,CCNc1cc(-c2n[nH]c([NH3+])n2)ccn1	CCNc1cc(-c2n[nH]c(N)n2)ccn1	mol16650	CCNc1cc(-c2n[nH]c(N)n2)ccn1
2.49	Baltruschat ChEMBL	2	1	CCNc1cc(-c2n[nH]c([NH3+])[nH+]2)ccn1,CC[NH2+]c1cc(-c2n[nH]c([NH3+])n2)ccn1,CCNc1cc(-c2n[nH]c([NH3+])n2)cc[nH+]1,CC[NH2+]c1cc(-c2n[nH]c(N)[nH+]2)ccn1,CC[NH2+]c1cc(-c2n[nH]c(N)n2)cc[nH+]1	CCNc1cc(-c2nc(N)[nH][nH+]2)ccn1,CCNc1cc(-c2n[nH]c(N)[nH+]2)ccn1,CCNc1cc(-c2n[nH]c(N)n2)cc[nH+]1,CC[NH2+]c1cc(-c2n[nH]c(N)n2)ccn1,CCNc1cc(-c2n[nH]c([NH3+])n2)ccn1	mol16650	CCNc1cc(-c2n[nH]c(N)n2)ccn1