pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.19	IUPAC digitized pKa	0	-1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[n-]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
6.14	AttenGpKa training set	0	-1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[n-]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
2.54	IUPAC digitized pKa	1	0	Nc1ncc2[nH]c(C(F)(F)F)nc2[nH+]1,Nc1ncc2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc2nc(C(F)(F)F)[nH]c2c[nH+]1,[NH3+]c1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
2.59	AttenGpKa training set	1	0	Nc1ncc2[nH]c(C(F)(F)F)nc2[nH+]1,Nc1ncc2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc2nc(C(F)(F)F)[nH]c2c[nH+]1,[NH3+]c1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1