pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	Datawarrior	1	0	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	Nc1nccc(-c2csc(N)n2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
3.3	OCHEM	1	0	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	Nc1nccc(-c2csc(N)n2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
2.6	Datawarrior	2	1	Nc1nccc(-c2csc([NH3+])[nH+]2)n1,Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,[NH3+]c1nccc(-c2csc([NH3+])n2)n1,Nc1nc(-c2csc([NH3+])n2)cc[nH+]1	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
2.59999990463257	QSARToolbox	2	1	Nc1nccc(-c2csc([NH3+])[nH+]2)n1,Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,[NH3+]c1nccc(-c2csc([NH3+])n2)n1,Nc1nc(-c2csc([NH3+])n2)cc[nH+]1	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1