pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.42	IUPAC digitized pKa	1	0	Cc1[nH+]cnc2c1N(C=O)CCN2Cc1ccccc1,Cc1nc[nH+]c2c1N(C=O)CCN2Cc1ccccc1,Cc1ncnc2c1N(C=O)CC[NH+]2Cc1ccccc1	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1	mol4745	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1
5.46000003814697	QSARToolbox	1	0	Cc1[nH+]cnc2c1N(C=O)CCN2Cc1ccccc1,Cc1nc[nH+]c2c1N(C=O)CCN2Cc1ccccc1,Cc1ncnc2c1N(C=O)CC[NH+]2Cc1ccccc1	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1	mol4745	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1