pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.76	OCHEM	1	0	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7.9	Baltruschat ChEMBL	1	0	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.1	AttenGpKa training set	1	0	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
4.55	OCHEM	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
4.2	Baltruschat ChEMBL	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
3.9	AttenGpKa training set	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1