pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.51	IUPAC digitized pKa	0	-1	CC1=Nc2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1	CC1=Nc2nccnc2[C@@H]([C-]2C(=O)CC(C)(C)CC2=O)N1,CC1=Nc2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)[N-]1	mol12038	CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1
3.59	IUPAC digitized pKa	1	0	CC1=Nc2ncc[nH+]c2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1,CC1=Nc2[nH+]ccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1,CC1=[NH+]c2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1	CC1=Nc2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1	mol12038	CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1