pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.62	OCHEM	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
9.79	OCHEM	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
9.5	Baltruschat ChEMBL	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
10.2	Baltruschat ChEMBL	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
10.1	Baltruschat ChEMBL	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
10.0	AttenGpKa training set	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1