pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.84	Datawarrior	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.8400002	OCHEM	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.43	OCHEM	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.42999982833862	QSARToolbox	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.67000007629395	QSARToolbox	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
6.19	AttenGpKa training set	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1