pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	IUPAC digitized pKa	1	0	N=C(C[C@H]([NH3+])c1ccccc1)NO,N[C@@H](CC(=[NH2+])NO)c1ccccc1	N=C(C[C@H](N)c1ccccc1)NO,N[C@@H](CC(=[NH2+])N[O-])c1ccccc1	mol6272	N=C(CC(N)c1ccccc1)NO
3.75	IUPAC digitized pKa	2	1	[NH2+]=C(C[C@H]([NH3+])c1ccccc1)NO	N=C(C[C@H]([NH3+])c1ccccc1)NO,N[C@@H](CC(=[NH2+])NO)c1ccccc1	mol6272	N=C(CC(N)c1ccccc1)NO
8.0	Datawarrior	2	1	[NH2+]=C(C[C@H]([NH3+])c1ccccc1)NO	N=C(C[C@H]([NH3+])c1ccccc1)NO,N[C@@H](CC(=[NH2+])NO)c1ccccc1	mol6272	N=C(CC(N)c1ccccc1)NO