pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.45	IUPAC digitized pKa	1	0	CC(=O)N1CCN(Cc2ccccc2)c2[nH+]cnc(C)c21,CC(=O)N1CC[NH+](Cc2ccccc2)c2ncnc(C)c21,CC(=O)N1CCN(Cc2ccccc2)c2nc[nH+]c(C)c21	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21	mol4705	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21
5.48999977111816	QSARToolbox	1	0	CC(=O)N1CCN(Cc2ccccc2)c2[nH+]cnc(C)c21,CC(=O)N1CC[NH+](Cc2ccccc2)c2ncnc(C)c21,CC(=O)N1CCN(Cc2ccccc2)c2nc[nH+]c(C)c21	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21	mol4705	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21