pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.34	IUPAC digitized pKa	1	0	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO	CC(=NO)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=NO	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
5.58	IUPAC digitized pKa	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
8.04	OCHEM	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
8.34000015258789	QSARToolbox	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
5.57999992370606	QSARToolbox	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO