pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.65	Datawarrior	1	0	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	mol14654	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12
2.76	Datawarrior	2	1	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H]([OH2+])c1cc(=O)[nH]c2ccccc12,C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=[OH+])[nH]c2ccccc12,C=C[C@]1([OH2+])C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	mol14654	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12