pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.2	Baltruschat ChEMBL	1	0	COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[NH+](Cc2nc(N3CCOCC3)oc2C)C1	COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1	mol16157	COCC1CC(C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
7.8	Baltruschat ChEMBL	1	0	COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[NH+](Cc2nc(N3CCOCC3)oc2C)C1	COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1	mol16157	COCC1CC(C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1