pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.3	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3	mol16581	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
10.07	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3	mol16581	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
8.89999961853027	QSARToolbox	1	0	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3	mol16581	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3