pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.22	OCHEM	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7.61	Baltruschat ChEMBL	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.08	Baltruschat ChEMBL	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.1	Baltruschat ChEMBL	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7.81	Baltruschat ChEMBL	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.4	AttenGpKa training set	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
5.03	OCHEM	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
4.04	Baltruschat ChEMBL	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
3.9	Baltruschat ChEMBL	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
3.91000008583069	QSARToolbox	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1