pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.29	Datawarrior	1	0	Nc1[nH+]cnc2c1cnn2CCO,Nc1ncnc2c1c[nH+]n2CCO,Nc1nc[nH+]c2c1cnn2CCO,[NH3+]c1ncnc2c1cnn2CCO	Nc1ncnc2c1cnn2CCO	mol13820	Nc1ncnc2c1cnn2CCO
4.28999996185303	QSARToolbox	1	0	Nc1[nH+]cnc2c1cnn2CCO,Nc1ncnc2c1c[nH+]n2CCO,Nc1nc[nH+]c2c1cnn2CCO,[NH3+]c1ncnc2c1cnn2CCO	Nc1ncnc2c1cnn2CCO	mol13820	Nc1ncnc2c1cnn2CCO