pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.18	Datawarrior	0	-1	N[C@H](Cc1ccccc1)c1nnn[nH]1	N[C@H](Cc1ccccc1)c1nnn[n-]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
8.1800003	OCHEM	0	-1	N[C@H](Cc1ccccc1)c1nnn[nH]1	N[C@H](Cc1ccccc1)c1nnn[n-]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
8.18000030517578	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)c1nnn[nH]1	N[C@H](Cc1ccccc1)c1nnn[n-]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
1.93	Datawarrior	1	0	[NH3+][C@H](Cc1ccccc1)c1nnn[nH]1,N[C@H](Cc1ccccc1)c1n[nH+]n[nH]1,N[C@H](Cc1ccccc1)c1[nH]nn[nH+]1,N[C@H](Cc1ccccc1)c1nn[nH+][nH]1	N[C@H](Cc1ccccc1)c1nnn[nH]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
1.9299999	OCHEM	1	0	[NH3+][C@H](Cc1ccccc1)c1nnn[nH]1,N[C@H](Cc1ccccc1)c1n[nH+]n[nH]1,N[C@H](Cc1ccccc1)c1[nH]nn[nH+]1,N[C@H](Cc1ccccc1)c1nn[nH+][nH]1	N[C@H](Cc1ccccc1)c1nnn[nH]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
1.92999994754791	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)c1nnn[nH]1,N[C@H](Cc1ccccc1)c1n[nH+]n[nH]1,N[C@H](Cc1ccccc1)c1[nH]nn[nH+]1,N[C@H](Cc1ccccc1)c1nn[nH+][nH]1	N[C@H](Cc1ccccc1)c1nnn[nH]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1