pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.56	AttenGpKa training set	0	-1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[n-]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
4.09	Datawarrior	1	0	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
4.0900002	OCHEM	1	0	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
4.16	AttenGpKa training set	1	0	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
-1.0	Datawarrior	2	1	c1ccc(CNc2nc[nH+]c3[nH]c[nH+]c23)cc1,c1ccc(CNc2[nH+]cnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2[nH+]c[nH+]c3[nH]cnc23)cc1	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1