pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.41	Datawarrior	1	0	C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1,C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1	C[C@H]1CNCc2ccccc2OCCOc2ccccc2CN1	mol15654	CC1CNCc2ccccc2OCCOc2ccccc2CN1
9.4099998	OCHEM	1	0	C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1,C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1	C[C@H]1CNCc2ccccc2OCCOc2ccccc2CN1	mol15654	CC1CNCc2ccccc2OCCOc2ccccc2CN1
6.01	Datawarrior	2	1	C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2C[NH2+]1	C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1,C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1	mol15654	CC1CNCc2ccccc2OCCOc2ccccc2CN1