pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.99	Datawarrior	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.78	OCHEM	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
7.03	OCHEM	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.90000009536743	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.96999979019165	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.84000015258789	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C