pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.68	Datawarrior	1	0	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1)c1cccc2c1OCCO2	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2	mol14367	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2
8.68000030517578	QSARToolbox	1	0	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1)c1cccc2c1OCCO2	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2	mol14367	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2