pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.44	OCHEM	0	-1	O=C([O-])c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1	O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1	mol29744	O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
4.87	AttenGpKa training set	0	-1	O=C([O-])c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1	O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1	mol29744	O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
2.0	AttenGpKa training set	1	0	OC(=[OH+])c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1	mol29744	O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1