pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.2	IUPAC digitized pKa	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.65	Datawarrior	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.4	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.23	OCHEM	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.16	OCHEM	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.32	OCHEM	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
9.8	Baltruschat ChEMBL	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.0	Baltruschat ChEMBL	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.6499996185303	QSARToolbox	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.3	Jensen	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.22	AttenGpKa training set	1	0	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
3.35	Baltruschat ChEMBL	2	1	C[NH2+]CCC[NH+]1c2ccccc2CCc2ccccc21	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
5.32	Baltruschat ChEMBL	2	1	C[NH2+]CCC[NH+]1c2ccccc2CCc2ccccc21	C[NH2+]CCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21