pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.21	IUPAC digitized pKa	1	0	CC(=O)Nc1ncnc2[nH+]ccnc12,CC(=O)Nc1nc[nH+]c2nccnc12,CC(=O)Nc1ncnc2ncc[nH+]c12,CC(=O)Nc1[nH+]cnc2nccnc12	CC(=O)Nc1ncnc2nccnc12	mol4702	CC(=O)Nc1ncnc2nccnc12
1.21000003814697	QSARToolbox	1	0	CC(=O)Nc1ncnc2[nH+]ccnc12,CC(=O)Nc1nc[nH+]c2nccnc12,CC(=O)Nc1ncnc2ncc[nH+]c12,CC(=O)Nc1[nH+]cnc2nccnc12	CC(=O)Nc1ncnc2nccnc12	mol4702	CC(=O)Nc1ncnc2nccnc12