pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.68	Datawarrior	1	0	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)[NH+]3Cc1ccccc1)C2=O	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2=O	mol15605	COc1cccc2c1CN(C1CC3CCC(C1)N3Cc1ccccc1)C2=O
8.6800003	OCHEM	1	0	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)[NH+]3Cc1ccccc1)C2=O	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2=O	mol15605	COc1cccc2c1CN(C1CC3CCC(C1)N3Cc1ccccc1)C2=O
8.68000030517578	QSARToolbox	1	0	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)[NH+]3Cc1ccccc1)C2=O	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2=O	mol15605	COc1cccc2c1CN(C1CC3CCC(C1)N3Cc1ccccc1)C2=O