pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1	IUPAC digitized pKa	0	-1	c1ccc(-c2nc3ncncc3[nH]2)cc1	c1ccc(-c2nc3ncncc3[n-]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
8.09	Datawarrior	0	-1	c1ccc(-c2nc3ncncc3[nH]2)cc1	c1ccc(-c2nc3ncncc3[n-]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
8.0900002	OCHEM	0	-1	c1ccc(-c2nc3ncncc3[nH]2)cc1	c1ccc(-c2nc3ncncc3[n-]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
2.66	IUPAC digitized pKa	1	0	c1ccc(-c2nc3nc[nH+]cc3[nH]2)cc1,c1ccc(-c2nc3[nH+]cncc3[nH]2)cc1,c1ccc(-c2[nH]c3cncnc3[nH+]2)cc1	c1ccc(-c2nc3ncncc3[nH]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
2.68	Datawarrior	1	0	c1ccc(-c2nc3nc[nH+]cc3[nH]2)cc1,c1ccc(-c2nc3[nH+]cncc3[nH]2)cc1,c1ccc(-c2[nH]c3cncnc3[nH+]2)cc1	c1ccc(-c2nc3ncncc3[nH]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
2.6800001	OCHEM	1	0	c1ccc(-c2nc3nc[nH+]cc3[nH]2)cc1,c1ccc(-c2nc3[nH+]cncc3[nH]2)cc1,c1ccc(-c2[nH]c3cncnc3[nH+]2)cc1	c1ccc(-c2nc3ncncc3[nH]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1