pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.13	Datawarrior	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
12.1000003814697	QSARToolbox	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
12.0	QSARToolbox	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
12.1	AttenGpKa training set	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
1.6599999666214	QSARToolbox	2	1	C[NH+](C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc([NH+](C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12