pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.66	Datawarrior	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
8.60000038146973	QSARToolbox	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
8.72999954223633	QSARToolbox	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
8.7	AttenGpKa training set	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C