pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.2	Datawarrior	1	0	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	N=C(N)Nc1nccc(-c2csc(N)n2)n1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
9.1999998	OCHEM	1	0	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	N=C(N)Nc1nccc(-c2csc(N)n2)n1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
2.7	Datawarrior	2	1	N=C(N)Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)[nH+]1,N=C(N)Nc1nc(-c2csc([NH3+])n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])[nH+]2)n1	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
2.70000004768372	QSARToolbox	2	1	N=C(N)Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)[nH+]1,N=C(N)Nc1nc(-c2csc([NH3+])n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])[nH+]2)n1	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1