pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.91	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.03	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.97	Datawarrior	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.02	OCHEM	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.9700003	OCHEM	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.969999	OCHEM	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.02999973297119	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.0	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.06999969482422	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.90999984741211	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.30000019073486	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
7.90999984741211	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.92000007629395	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.956666667	AttenGpKa training set	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1