pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.92	IUPAC digitized pKa	0	-1	CNc1ncnc(O)c1NCC#N	CNc1ncnc([O-])c1NCC#N	mol7243	CNc1ncnc(O)c1NCC#N
9.9	AttenGpKa training set	0	-1	CNc1ncnc(O)c1NCC#N	CNc1ncnc([O-])c1NCC#N	mol7243	CNc1ncnc(O)c1NCC#N
0.66	AttenGpKa training set	2	1	CNc1[nH+]c[nH+]c(O)c1NCC#N,CNc1nc[nH+]c(O)c1[NH2+]CC#N,C[NH2+]c1[nH+]cnc(O)c1NCC#N,CNc1[nH+]cnc(O)c1[NH2+]CC#N,C[NH2+]c1ncnc(O)c1[NH2+]CC#N	CNc1ncnc(O)c1[NH2+]CC#N,CNc1nc[nH+]c(O)c1NCC#N,C[NH2+]c1ncnc(O)c1NCC#N,CNc1[nH+]cnc(O)c1NCC#N	mol7243	CNc1ncnc(O)c1NCC#N