pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.47	Datawarrior	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
5.4699998	OCHEM	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
8.77999973297119	QSARToolbox	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
5.21999979019165	QSARToolbox	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
5.24	AttenGpKa training set	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1